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. Author manuscript; available in PMC: 2016 Sep 10.
Published in final edited form as: J Med Chem. 2015 Aug 28;58(17):7076–7087. doi: 10.1021/acs.jmedchem.5b01105

Table 1.

Molecules Predicted and Experimentally Confirmed To Aggregatea

ChEMBL
ID		 Structure xLogP AmpC IC50
no Triton
(µM)		 AmpC IC50
plus Triton
(µM)		 DLS
detected,
µM
(radius, nm)		 ChEMBL ID
of most
similar
aggregator
Tc%
(ECFP4 %)
57997 graphic file with name nihms735743t1.jpg 4.4 12.7 >100 21
(270)		 1303983
90
(71)
261275 graphic file with name nihms735743t2.jpg 5.6 7.0 >100 4
(2312)		 1329712
86
(73)
1304694 graphic file with name nihms735743t3.jpg 5.5 8.0 >100 20
(456)		 1416661
95
(78)
1333273 graphic file with name nihms735743t4.jpg 4.0 146 >400 100
(49)		 1328313
89
(80)
1347854 graphic file with name nihms735743t5.jpg 3.3* 29 >100 10
(115)		 1418209
85
(78)
1349652 graphic file with name nihms735743t6.jpg 4.7 41 >200 10
(484)		 6577804
96
(90)
1359872 graphic file with name nihms735743t7.jpg 3.2* 10 >100 10
(405)		 326803
99
(91)
1378476 graphic file with name nihms735743t8.jpg 5.4 46 >200 20
(163)		 1449091
96
(89)
1388809 graphic file with name nihms735743t9.jpg 3.5 13 >100 10
(177)		 1371567
90
(79)
1420333 graphic file with name nihms735743t10.jpg 4.3 10.6 >100 14
(3772)		 1310257
94
(89)
1430688 graphic file with name nihms735743t11.jpg 3.4 47 >100 100
(240)		 1378455
86
(68)
1486389 graphic file with name nihms735743t12.jpg 5.5 16 >200 10
(248)		 1417302
96
(77)
1508601 graphic file with name nihms735743t13.jpg 3.3 235 >400 100
(62)		 1483036
91
(66)
1515492 graphic file with name nihms735743t14.jpg 4.1 53 >100 20
(142)		 1612324
92
(74)
1560919 graphic file with name nihms735743t15.jpg 4.6 10.0 >100 10
(410)		 1549087
91
(73)
1565380 graphic file with name nihms735743t16.jpg 3.3 184 >400 100
(71)		 1530398
91
(71)
1572732 graphic file with name nihms735743t17.jpg 5.5 14.3 >100 10
(238)		 1384931 90
(64)
1607067 graphic file with name nihms735743t18.jpg 3.7 54 >100 20
(291)		 1531142
90
(86)
1778715 graphic file with name nihms735743t19.jpg 6.2 2.7 >100 50
(1811)		 239009
92
(84)
2165871 graphic file with name nihms735743t20.jpg 3.7 6.7 >100 1.8
(2363)		 1474138
93
(85)
3087539 graphic file with name nihms735743t21.jpg 3.7 29 >100 45
(383)		 1333224
93
(91)
a

The criteria used to predict aggregation, xLogP and the Tanimoto coefficient to the closest known aggregators, are given, as are two experimental criteria of aggregator formation, detergent dependent inhibition of the counter-screening enzyme, AmpC, and the formation of particles detectable by DLS. Known aggregators are from refs 14 and 15.

LogP is derived from Molinspiration miLogP except those indicated by *, which are from Rdkit LogP. Weak aggregators are indicated in light blue