lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1cccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: FJCQBLMYDVANLB-DYBHYMMPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 671.74, ALogP 5.69, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): COc1cccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: ZCVVGVFAXADLNS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3F)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: BSSZCSYDAVWCHM-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 663.7, ALogP 5.19, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3Cl)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PBHTTWMIOJUAII-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 680.15, ALogP 5.7, HBA 11, HBD 1, PSA 151.46, QED 0.25
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: RDQBPSHUMNJMDS-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 660.72, ALogP 4.63, HBA 12, HBD 2, PSA 177.48, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey: QJBFPVNQIJKOCC-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3C#N)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: XIOQUXRPNPEMHS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 670.72, ALogP 4.92, HBA 12, HBD 1, PSA 175.25, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(O)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PXEZNJMSWQVGOE-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 661.7, ALogP 4.75, HBA 12, HBD 2, PSA 171.69, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Br)c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PHNIMSUCQHMIRC-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 742.59, ALogP 5.95, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: KVXVKPRHPZHTTR-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 708.69, ALogP 5.1, HBA 13, HBD 1, PSA 194.6, QED 0.15
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1F
InChIKey: NQHQOBCHCSVZNH-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 693.72, ALogP 5.2, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C)c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: FYJCZROQKHKRPP-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 677.72, ALogP 5.5, HBA 11, HBD 1, PSA 151.46, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Br)cc3F)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: MAVXPENGNYLBMJ-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 742.59, ALogP 5.95, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: QVECAJGDAAZIDE-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 688.71, ALogP 5.06, HBA 12, HBD 1, PSA 175.25, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(F)c(F)c3F)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: SVYJIBZKWJJCAK-AKDLFGOOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 699.68, ALogP 5.47, HBA 11, HBD 1, PSA 151.46, QED 0.2
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Cl)cc3I)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: MBDCACVGHDVRJD-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 806.05, ALogP 6.31, HBA 11, HBD 1, PSA 151.46, QED 0.17
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: KMBCTDWYKSFUMX-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: BMGZOXSRJBBUHW-WMXYXYAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 721.8, ALogP 6.72, HBA 11, HBD 1, PSA 151.46, QED 0.16
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PXWLUSGRVNCIQG-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 659.73, ALogP 5.36, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc4ccccc4c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: JBVAWWIORQPHCU-ZGSMWJSFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 695.77, ALogP 6.2, HBA 11, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc4c(c3)OC(F)(F)O4)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: XHTFSTRYINTHEU-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 725.69, ALogP 5.37, HBA 13, HBD 1, PSA 169.92, QED 0.25
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCC2)n1
InChIKey: GZCDUXHGOAMQOY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.51, ALogP 5.97, HBA 4, HBD 1, PSA 64.35, QED 0.47
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCCC2)n1
InChIKey: NGLFZQRZNXSBMF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.54, ALogP 6.36, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: CPUUEDVSQQUHJT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: MRNVIMBQRVDLEC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.46, ALogP 5.45, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): O=C(O)CCCCOc1ccccc1-c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)n1
InChIKey: STHDQXARECPOQG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.39, ALogP 6.6, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIKey: JKILHCDSIIJEOJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.45, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)n1
InChIKey: WXZVIQMWLYGTHW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 477.36, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: QEIXLCMDMQPYEZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): CC(C)c1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: OCTLQLOJFBDCBL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.54, ALogP 6.57, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: PYNNGKCFLBJJOH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 428.49, ALogP 5.46, HBA 5, HBD 1, PSA 73.58, QED 0.36
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2Cl)n1
InChIKey: DLWPLLKZMMWLHC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): COc1ccccc1-n1nc(-c2ccccc2OCCCC(=O)O)cc1-c1ccccc1
InChIKey: JTHHNEGXVSNWBD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate for the purpose of measurement, and to each well was added 40 μL of sodium phosphate buffer and a sodium phosphate buffer solution of FABP3 (AVISCERA BIOSCIENCE) (250 nM, 25 μL), and for a blank, 25 μL of sodium phosphate buffer was added. To each well was added as a detection reagent, a 1,8-ANS (ALDRICH) solution (10 μM, ethanol/sodium phosphate buffer solution=1:4 v/v, 25 μL), and ethanol solutions of compounds diluted to different concentrations were added in an amount of 10 μL each (the final ethanol concentration was 15%). The plate was shaken for 10 sec. in the plate reader and incubated for 10 min. at room temperature. Then, it was subjected to fluorescent measurement at an excitation wavelength of 355 nm and a measurement wavelength of 460 nm. Used for measurement was ARVO X One by PerkinElmer Japan.
Measurement: Kd = 9625 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.49, ALogP 5.46, HBA 5, HBD 1, PSA 73.58, QED 0.36
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIKey: SHAOOMDOURTRSR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCC2)n1
InChIKey: XIMIWBGHLPPYFN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.48, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PKVDPLXJHQXEOF-IBGZPJMESA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 378.88, ALogP 3.04, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: LLVALEUPUXIQNY-KRWDZBQOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.32, ALogP 3.69, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1cccc(N2CCN(C[C@H](O)COc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: RWBIDZOJLVFIDZ-SFHVURJKSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.44, ALogP 3.28, HBA 5, HBD 1, PSA 45.17, QED 0.76
Compound (SMILES): O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: XMKAGJLOYCZDDK-INIZCTEOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.87, ALogP 4.06, HBA 4, HBD 1, PSA 35.94, QED 0.65
Compound (SMILES): COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: XEXJRQIFMJLDKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 2.37, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: CJDWZZDGEKRVQD-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 2.78, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XOXMVRWFWDMQLD-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CCC[C@@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-XDHUDOTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CCCC1(CCC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RYWJKIRGSBMQLN-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 499.06, ALogP 4.24, HBA 6, HBD 4, PSA 125.89, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC3(CCCC3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: SXJDVALQPLDIFB-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.99, ALogP 3.22, HBA 6, HBD 4, PSA 125.89, QED 0.38
Compound (SMILES): C[C@@]1(CO)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PLXLXZRIESUQKG-NYHFZMIOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 458.95, ALogP 1.66, HBA 7, HBD 5, PSA 146.12, QED 0.31
Compound (SMILES): CNC(=O)[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: UCZBZOOMFBXIHF-NPMXOYFQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 485.98, ALogP 1.41, HBA 7, HBD 5, PSA 154.99, QED 0.29
Compound (SMILES): C[C@@]1(C(=O)NCc2ccccc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: LANCEUQHFQJIJM-KCWXNJEJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 562.07, ALogP 2.98, HBA 7, HBD 5, PSA 154.99, QED 0.2
Compound (SMILES): CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: SGRULLUFZUJTLF-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.89, ALogP 1.76, HBA 6, HBD 4, PSA 125.89, QED 0.45
Compound (SMILES): CCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: LTPSUJWSMICZOD-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.91, ALogP 2.15, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: OHKPUUFGEUCTFI-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.94, ALogP 2.54, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CC1)c2=O
InChIKey: KDQSLRVUMRUHLU-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.92, ALogP 2.29, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC(C)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: JQRUQFOTFCVURP-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.97, ALogP 2.79, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCCC1)c2=O
InChIKey: FMDWNZFBBPSANI-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.98, ALogP 3.07, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: QEAHCGZDDCKZER-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.97, ALogP 2.93, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1(CO)CCCC1)c2=O
InChIKey: BPRGJAAARBNIQY-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487, ALogP 2.44, HBA 7, HBD 5, PSA 146.12, QED 0.3
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NCC1CCCCC1)c2=O
InChIKey: POZRHKCUTNDGCT-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.03, ALogP 3.71, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: HCONWOFFAXZHQA-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 503, ALogP 2.47, HBA 8, HBD 4, PSA 152.19, QED 0.26
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2
InChIKey: QVDKIDCMKYACQU-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.44, ALogP 1.15, HBA 6, HBD 4, PSA 125.89, QED 0.43
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: RIBIGZGVLGIMMV-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.5, ALogP 1.89, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CC)CC
InChIKey: CFRLCDDUWRNXPN-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.55, ALogP 2.67, HBA 6, HBD 4, PSA 125.89, QED 0.36
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C[C@@]2(C)CC
InChIKey: SQPZLONZBQGPJQ-HTAPYJJXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.52, ALogP 2.28, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CCC)CCC
InChIKey: HODMEEMQMYLKEW-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.6, ALogP 3.45, HBA 6, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: BOWCZWCYXWJVHD-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 414.9, ALogP 1.95, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: WNUGSIUWQLMFNK-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.95, ALogP 2.68, HBA 6, HBD 4, PSA 125.89, QED 0.4
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PSBXYQNRXKCBMB-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): C=CC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: NICBZBFIOZDFFA-BXKMTCNYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.99, ALogP 3.24, HBA 6, HBD 4, PSA 125.89, QED 0.27
Compound (SMILES): CCC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-BXKMTCNYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by chromogenic substrate assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC2CO2)c(C)c1
InChIKey: MGVBOKKNQJSBRH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin) by reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.68
Compound (SMILES): CC[Si](CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: ZKTRDVDQKZGLSJ-QFQXNSOFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 474.71
Compound (SMILES): COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: QZUNAFWZEXJWGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 288.3, ALogP 2.99, HBA 5, HBD 0, PSA 57.9, QED 0.8
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OC
InChIKey: QNFBKOHHLAWWTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(O)ccc2ccc(=O)oc12
InChIKey: HAQWEMHXSIRYBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIKey: FACFRLQKTLEDNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.39, ALogP 3.71, HBA 6, HBD 0, PSA 78.63, QED 0.38
Compound (SMILES): C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO
InChIKey: JUOLTTLEQHQQED-XNWCZRBMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 246.26, ALogP 1.98, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1cc2c(=O)oc3c(OC)c(OC)cc4c(=O)oc(c1O)c2c34
InChIKey: NDXSDWFOYZXARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.28, ALogP 2.22, HBA 8, HBD 1, PSA 108.34, QED 0.45
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)cc1O
InChIKey: JAYUXAMNSNMXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 531.52, ALogP 4.79, HBA 10, HBD 3, PSA 132.75, QED 0.27
Compound (SMILES): COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)ccc1O
InChIKey: PWRVNSDJDNLXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OC)c(O)cc5c24)CCc2cc(OS(=O)(=O)[O-])c(OC)cc2-3)cc1O.[Na+]
InChIKey: ZSHZPAYBGJKZAQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 581.56, ALogP 4.26, HBA 11, HBD 3, PSA 166.89, QED 0.19
Compound (SMILES): N#Cc1ccc(C2CCN(C(=S)[S-])CC2)cc1.[Na+]
InChIKey: QBXNASWZYJZPOT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9V396
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 262.4, ALogP 2.95, HBA 2, HBD 1, PSA 27.03, QED 0.62
Compound (SMILES): S=C([S-])NCCN(CCNC(=S)[S-])CNC(=S)[S-].[K+].[K+].[K+]
InChIKey: WBYHHFUVSQHWAP-UHFFFAOYSA-K
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9V396
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 360.65, ALogP 0.66, HBA 4, HBD 6, PSA 39.33, QED 0.22
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1cccs1
InChIKey: HZCBXHIVZCSMSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9V396
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 175.3, ALogP 2.37, HBA 2, HBD 2, PSA 12.03, QED 0.5
Compound (SMILES): NCCCn1ccnc1.S=C(S)NCCCn1ccnc1
InChIKey: RRZFGRRUEJHHRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9V396
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 326.5
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: MHNXYKUQICQQIS-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 559.75, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): C#CCNC1=CC(=O)c2ccccc2C1=O
InChIKey: JIXRCIGVUDEMSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 211.22, ALogP 1.17, HBA 3, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIKey: GOAZYFBRDOJSKV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.59, ALogP 3.54, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIKey: IVYXCBVBLKBRMT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant LSD2 (22 to 822 aa) (unknown origin) expressed in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 447.63, ALogP 3.71, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc4ccccc34)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: WYTASTHOTRYDOG-ZGSMWJSFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 695.77, ALogP 6.2, HBA 11, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cc4ccccc4s3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: ORVTZUVGBLXPOB-DYBHYMMPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 701.79, ALogP 6.26, HBA 12, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1
InChIKey: WIYPRMUSDJLXEC-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: HBSJDWOXHMSOQS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 670.72, ALogP 4.92, HBA 12, HBD 1, PSA 175.25, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: ZUQDNOHGPAJTCX-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 663.7, ALogP 5.19, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: JJTKTRDEEWKAQK-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 680.15, ALogP 5.7, HBA 11, HBD 1, PSA 151.46, QED 0.25
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(Br)cc13)CCC2
InChIKey: MEOWHQIIZUZBTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.2, ALogP 3.46, HBA 3, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DGLFSNZWRYADFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.42, ALogP 2.35, HBA 6, HBD 3, PSA 106.28, QED 0.47
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1-c1ccnc(N)n1
InChIKey: HLCLCIHQZZSHDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 259.7, ALogP 2.34, HBA 5, HBD 1, PSA 69.1, QED 0.73
Compound (SMILES): O[C@@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: LLVALEUPUXIQNY-QGZVFWFLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.32, ALogP 3.69, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: DBIRJENRFAMYEC-QGZVFWFLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 410.44, ALogP 3.28, HBA 5, HBD 1, PSA 45.17, QED 0.76
Compound (SMILES): O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZBFPUQHQISPHIK-QGZVFWFLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.33, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.65
Compound (SMILES): O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UVSWZWUMODMVRM-IBGZPJMESA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 395.33, ALogP 3.55, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: VUWRTTSLNQNZQS-INIZCTEOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.32, ALogP 3.69, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): OC(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: ZBFFRSOBUFXEKD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 474.48, ALogP 6.91, HBA 3, HBD 2, PSA 58.14, QED 0.28
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: ONAJXVCYMGATIT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 460.95, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: RWXHNRBFFHRSLQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 494.4, ALogP 7.32, HBA 4, HBD 2, PSA 67.01, QED 0.26
Compound (SMILES): O=C(NCCC1CC1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: HLTZCMCWHWUHJJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.92, ALogP 6.21, HBA 3, HBD 2, PSA 67.01, QED 0.37
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: JGJAWQWWGRTAPM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 494.5, ALogP 6.43, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: KNSIPACIJBKWPJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.96, ALogP 7.69, HBA 4, HBD 2, PSA 67.01, QED 0.24
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: KGOWKWHCNZUWNN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 506.51, ALogP 5.87, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: QZAWZZYVOJRGOB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 539.97, ALogP 7.12, HBA 4, HBD 2, PSA 74.85, QED 0.23
Compound (SMILES): O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1
InChIKey: GGVFBUYNEPBFQT-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Mus musculus
UniProt: P43680
Assay: Inhibition of mouse SOX18 expressed in African green monkey COS7 cells assessed as reduction in SOX18 transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.33, ALogP 4.03, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCOCC2)n1
InChIKey: XOZSAGRTIVKDDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 437.5, ALogP 4.93, HBA 7, HBD 2, PSA 85.09, QED 0.41