Table 1. Inhibitors of CRBP1 identified by HTS and their Ki values.
| inh. no. | PubChem ID | Hit2Lead ID | IUPAC name | PDB ligand name (ligand code) | log Pa | Ki (μM) |
|---|---|---|---|---|---|---|
| 1 | 25370031 | 28421637 | N-methyl-N-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine | N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(2-thienylmethyl)methanamine (Z5H) | 4.9 | 9.0 ± 4.1 |
| 2 | 42194644 | 73251475 | N-ethyl-N-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-pyrazol-1-ylethanamine | N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethan-1-amine (ZDF) | 4.0 | 7.1 ± 2.7 |
| 3 | 42094040 | 10035007 | 3-benzhydryl-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole | 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl) piperidine (ZDK) | 4.0 | 8.3 ± 2.8 |
| 4 | 56739971 | 17484185 | 4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-4-ol | 4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl) piperidin-4-ol (ZE2) | 1.4 | 9.5 ± 3.7 |
| 5 | 45209226 | 42757275 | N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine | (1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1- (thiophen-2-yl)ethan-1-amine (ZA6) | 5.0 | 10.6 ± 2.5 |
| 6 | 16188253 | 33562185 | N-methyl-N-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methylpyrazol-4-yl)methanamine | N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine (ZCF) | 3.5 | 10.7 ± 4.5 |
a
log P values as provided by PubChem.