lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](O)CC(C)C
InChIKey: HVBNIBZGYAVXHI-NPHOHLEASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 604.79, ALogP 2.95, HBA 7, HBD 6, PSA 166.09, QED 0.12
Compound (SMILES): C=C(C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C
InChIKey: KJXRVOZIOXGWGD-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.79, ALogP 3.63, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)NCCC(C)C
InChIKey: MTSFYWYUMSFYNX-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 666.86, ALogP 3.72, HBA 7, HBD 6, PSA 174.54, QED 0.12
Compound (SMILES): CC(C)CCNC(=O)[C@@](C)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: COCDSOIMARBICK-XJVHMKQHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 712.93, ALogP 3.69, HBA 8, HBD 7, PSA 194.77, QED 0.12
Compound (SMILES): CNC(=O)C1(C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CO1
InChIKey: IKGNWHVZQVNYTA-VLYBMZSBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.75, ALogP 2.35, HBA 7, HBD 5, PSA 158.39, QED 0.22
Compound (SMILES): CC(C)CNC(=O)[C@](O)(CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HRIIFGLGUOOICO-IKKRJENISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 740.99, ALogP 4.33, HBA 8, HBD 7, PSA 194.77, QED 0.11
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C
InChIKey: MDYIXOAGDLIRGM-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 670.94, ALogP 5.58, HBA 6, HBD 5, PSA 145.86, QED 0.13
Compound (SMILES): CC(C)CCNC(=O)[C@](C)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: COCDSOIMARBICK-JHESMCJISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 712.93, ALogP 3.69, HBA 8, HBD 7, PSA 194.77, QED 0.12
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)(C)CN(C)C
InChIKey: IBMYWSKESWRQPR-LKZKAFSPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 671.92, ALogP 4.09, HBA 7, HBD 5, PSA 149.1, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YFWWSZURMBTMQS-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 825.96, ALogP 3.18, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: FQPJFUCUTUXGHE-GXZJDYQJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 2048.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWFKOOBKNGWZGH-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 860.41, ALogP 3.83, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1cccc(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VGKATEMPSNLDEL-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 841.96, ALogP 2.89, HBA 9, HBD 9, PSA 271.14, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1cccc(OS(=O)(=O)O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQPFMMXTTZBLAA-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 922.03, ALogP 2.36, HBA 11, HBD 9, PSA 314.51, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUBPBFBYOBHFAM-HQJAZGTDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 839.95, ALogP 2.97, HBA 9, HBD 9, PSA 271.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1cccc(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TXWDJHFQXJRULD-FQOQAYMLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 839.95, ALogP 2.97, HBA 9, HBD 9, PSA 271.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XHMJEVYIUSBWQP-TVHBRSDUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 839.95, ALogP 2.97, HBA 9, HBD 9, PSA 271.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HISBBQBOZDPJJS-WNDXWUHUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 823.95, ALogP 3.26, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): COc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: AJVLLGWDFJYUDZ-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 855.99, ALogP 3.19, HBA 9, HBD 8, PSA 260.14, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CTFIFDUMDISFNQ-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 827.94, ALogP 2.5, HBA 9, HBD 9, PSA 271.14, QED 0.06
Compound (SMILES): COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(OC)c1
InChIKey: HXFGVEATFYUEFN-GKYJSIIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 884, ALogP 3.28, HBA 10, HBD 8, PSA 269.37, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ATJIPXCJJLCTNJ-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 857.96, ALogP 2.59, HBA 10, HBD 10, PSA 291.37, QED 0.04
Compound (SMILES): Cc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: VYYATNLXPUPPID-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 839.99, ALogP 3.49, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQJIQTNWNDWKGM-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 893.96, ALogP 4.2, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WIOLZBJHNBDQLE-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 843.95, ALogP 3.32, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)C(N)=O
InChIKey: NHALKMCFBRPIRK-BASLQXLTSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1818.99
Compound (SMILES): COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC
InChIKey: OMBMAJUHTNLCKP-RNVWWRIPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 884, ALogP 3.28, HBA 10, HBD 8, PSA 269.37, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MAOQKQHUYPZBNR-ZMQUUFOHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 892.84, ALogP 4.57, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFKVCYCVSZPFPC-ZMQUUFOHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 892.84, ALogP 4.57, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BXTKXZUUFDISLZ-XDSWIXQKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 855.95, ALogP 2.67, HBA 10, HBD 10, PSA 291.37, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QDPAGJFIFTZCCI-HQJAZGTDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 891.95, ALogP 4.28, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWORBJFJIAKQQQ-HQJAZGTDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 841.94, ALogP 3.4, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: AKIICXBOQMFQJH-ZOPRMEKGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 853.97, ALogP 3.27, HBA 9, HBD 8, PSA 260.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UKLZAJOTYDMUGN-HQJAZGTDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 858.39, ALogP 3.91, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=S)Nc1ccc2c(c1)C(=O)OC21C=C(/C=C(\C)O)Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: LCUJBYITJMDFRQ-ZWFXMWIFSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1823.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)C(N)=O
InChIKey: VGDDIUHRYYIRAA-UWGWZBOUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1833.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: ZTCUGZFLUCXPRT-UHVVCVKBSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1847.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: PPPYJPUSWDYQJS-ZVSBMTNISA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1844.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQIRBLCAICHGDL-HQJAZGTDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 868.94, ALogP 3.17, HBA 10, HBD 8, PSA 294.05, QED 0.02
Compound (SMILES): CN(C)c1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: SFZHEZBBFWRDMN-ZNIVNXLTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 867.02, ALogP 3.33, HBA 9, HBD 8, PSA 254.15, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LUSDGUAJGAQFKJ-HQJAZGTDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 902.84, ALogP 4.02, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): Cc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: JKCRLBNQUWLIAN-CTPHWAPZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 837.98, ALogP 3.57, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: APZKTZDIPCIZJC-HQJAZGTDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 920.01, ALogP 2.44, HBA 11, HBD 9, PSA 314.51, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1cccc(OS(=O)(=O)O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KBEQIHCWGJPXMI-FQOQAYMLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 920.01, ALogP 2.44, HBA 11, HBD 9, PSA 314.51, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BQVCVSOFZLBWOX-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 922.03, ALogP 2.36, HBA 11, HBD 9, PSA 314.51, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LKVOIXQXCCUZPB-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 841.96, ALogP 2.89, HBA 9, HBD 9, PSA 271.14, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNCN1)C(=O)NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
InChIKey: IQSQWGGEMFHEKI-FKFBTUQASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 850.8, ALogP 4.05, HBA 11, HBD 6, PSA 192.97, QED 0.11
Compound (SMILES): O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](CC1=CNCN1)NC(=O)[C@@H]1CCCN1C(=O)OCC(c1ccccc1)c1ccccc1
InChIKey: BCSIYDBZSNGYAC-IAKKGAPTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 788.73, ALogP 4.87, HBA 10, HBD 4, PSA 148.08, QED 0.14
Compound (SMILES): O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIKey: QOVZWOLNSYSRRS-RDWPMWLKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 710.58, ALogP 3.35, HBA 10, HBD 3, PSA 169.77, QED 0.2
Compound (SMILES): CCCCCCNC1=NC(=O)C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIKey: FFBOVHMAJFGZJE-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase (TK) assay for herpes simplex virus type 1 (HSV-1).
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.41, ALogP -0.37, HBA 8, HBD 3, PSA 119.11, QED 0.54
Compound (SMILES): Cc1ccc(Cn2[nH]c3ccccc3c2=O)cn1
InChIKey: SFPXGACHZBKLPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.28, ALogP 2.08, HBA 3, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1c[nH]c2ccccc12
InChIKey: IAJFPXRONWWXNK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.3, ALogP 2.86, HBA 2, HBD 2, PSA 53.58, QED 0.57
Compound (SMILES): C[C@H](c1cccc2ccccc12)n1[nH]c2ccccc2c1=O
InChIKey: AOOSKFQNKDXJCS-CYBMUJFWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.35, ALogP 4.09, HBA 2, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): Cc1ccncc1Cn1[nH]c2ccccc2c1=O
InChIKey: SAPSUQUIPZAYPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 239.28, ALogP 2.08, HBA 3, HBD 1, PSA 50.68, QED 0.74
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1ccc2ccccc2c1
InChIKey: UVPPFCAMTBSDRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 274.32, ALogP 3.53, HBA 2, HBD 1, PSA 37.79, QED 0.6
Compound (SMILES): O=c1c2ccccc2[nH]n1CCCc1ccccc1
InChIKey: ZTUNGCGUHQENHO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 252.32, ALogP 2.96, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1cccnc1
InChIKey: SKZAIZCDZYPCRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 225.25, ALogP 1.77, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1ccccn1
InChIKey: NZOJCPNWISMMAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 225.25, ALogP 1.77, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): C[C@@H](c1cccc2ccccc12)n1[nH]c2ccccc2c1=O
InChIKey: AOOSKFQNKDXJCS-ZDUSSCGKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 288.35, ALogP 4.09, HBA 2, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1cccnc1Cl
InChIKey: UCUOIJRUXKKWEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.7, ALogP 2.43, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): Cn1[nH]c2ccccc2c1=O
InChIKey: FPNXGZRMUROVNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 148.16, ALogP 0.87, HBA 2, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1cncc(Br)c1
InChIKey: XEXXJJDEIDKQEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.15, ALogP 2.54, HBA 3, HBD 1, PSA 50.68, QED 0.79
Compound (SMILES): CCCCCNC(=O)c1cccc2[nH]n(Cc3cccnc3)c(=O)c12
InChIKey: JSGHEEPUCYELIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 (LT) production in dog blood
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.41, ALogP 2.69, HBA 4, HBD 2, PSA 79.78, QED 0.65
Compound (SMILES): O=c1c2ccccc2[nH]n1CCc1ccccc1
InChIKey: HCKFBGZZOSOLAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 238.29, ALogP 2.57, HBA 2, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1ccc(Cl)nc1
InChIKey: KBQIVVWCODTHSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 259.7, ALogP 2.43, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: IVMUVMIFZGDSOK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.36, ALogP 3.57, HBA 5, HBD 1, PSA 65.48, QED 0.7
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1ccccc1Cl
InChIKey: ZKHNDJXOHIXYTA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.78, ALogP 4.22, HBA 4, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1ccc2c(c1)OCO2
InChIKey: GSYUSCVEJUNUJA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 420.34, ALogP 3.29, HBA 6, HBD 1, PSA 74.71, QED 0.7
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc(F)cc3)c2=O)c1
InChIKey: LDCZCAXSPQFXDI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.34, ALogP 3.98, HBA 3, HBD 1, PSA 47.02, QED 0.68
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc(Cl)cc3)c2=O)c1
InChIKey: ZAVPQFHREVRETJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.8, ALogP 4.5, HBA 3, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3cc4c(cc3Cl)OCO4)c2=O)c1
InChIKey: QSTTWKUTTDQNQP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.81, ALogP 4.23, HBA 5, HBD 1, PSA 65.48, QED 0.64
Compound (SMILES): O=c1c(Cc2ccc3c(c2)OCO3)c(C(F)(F)F)[nH]n1Cc1cccc(O)c1
InChIKey: OTKMDVKDOJNFLC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.33, ALogP 3.27, HBA 5, HBD 2, PSA 76.48, QED 0.71
Compound (SMILES): COc1cccc(Cn2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: IFPKLGTZNNODAK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.37, ALogP 4.84, HBA 5, HBD 1, PSA 65.48, QED 0.47
Compound (SMILES): CCn1[nH]c(C)c(C(=N)c2ccccc2)c1=O
InChIKey: KPNLZQWEHKUZFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 1.92, HBA 3, HBD 2, PSA 61.64, QED 0.78
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(F)c1
InChIKey: YBFYHKCKVQQBHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.25, ALogP 1.58, HBA 3, HBD 2, PSA 61.64, QED 0.76
Compound (SMILES): CC(=O)/N=C(\c1cccc(Cl)c1)c1c(C)[nH]n(C)c1=O
InChIKey: IQRITSAKDYQQCU-DTQAZKPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.74, ALogP 2.06, HBA 3, HBD 1, PSA 67.22, QED 0.86
Compound (SMILES): Cc1[nH]n(C(C)C)c(=O)c1C(=N)c1cccc(Cl)c1
InChIKey: WBZDQZRPVGANAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.76, ALogP 3.14, HBA 3, HBD 2, PSA 61.64, QED 0.83
Compound (SMILES): CCCn1[nH]c(C)c(C(=N)c2cccc(Cl)c2)c1=O
InChIKey: QVFFDHPJAWMQJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.76, ALogP 2.96, HBA 3, HBD 2, PSA 61.64, QED 0.83
Compound (SMILES): Cc1[nH]n(C)c(=O)c1/C(=N/C(=O)C(Cl)Cl)c1cccc(Cl)c1
InChIKey: SDBCYPPQUUWMKW-WOJGMQOQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 by displacement of [3H]haloperidol from rat striatal membranes.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.63, ALogP 2.84, HBA 3, HBD 1, PSA 67.22, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2c2c(=O)n(-c3ccccc3Cl)[nH]c12
InChIKey: MRHLTPHKARYESP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.73, ALogP 2.81, HBA 3, HBD 2, PSA 70.65, QED 0.57
Compound (SMILES): O=c1[nH]c2ccccc2c2c(=O)n(-c3ccc(Cl)cc3)[nH]c12
InChIKey: ZMLJJKPTKVGPCF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 311.73, ALogP 2.81, HBA 3, HBD 2, PSA 70.65, QED 0.57
Compound (SMILES): COc1ccc(-n2[nH]c3c(=O)[nH]c4cc(Cl)ccc4c3c2=O)cc1
InChIKey: LFERNUMYBHHXAK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 341.75, ALogP 2.82, HBA 4, HBD 2, PSA 79.88, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2c2c(=O)n(Cc3ccccc3)[nH]c12
InChIKey: BVERRSPSTDEXJD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 291.31, ALogP 2.22, HBA 3, HBD 2, PSA 70.65, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2c2c(=O)n(-c3ccccc3)[nH]c12
InChIKey: PAHZJYVAKCMOHL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-3 binding to the glycine site on the NMDA receptor in Rat cortical slices
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 277.28, ALogP 2.16, HBA 3, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): O=c1c2ccccc2[nH]n1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HQQJMZBOHALAQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.54, ALogP 3.54, HBA 6, HBD 1, PSA 57.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C
InChIKey: SOFXJARJVWDDCL-WCWDXBQESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.49, ALogP 4.61, HBA 7, HBD 3, PSA 137.11, QED 0.31
Compound (SMILES): Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: BJZPPDSAHNIFAP-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 550.33, ALogP 4.6, HBA 7, HBD 3, PSA 137.11, QED 0.19
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: XZXCWRSZJMLMQQ-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.44, ALogP 3.99, HBA 7, HBD 3, PSA 137.11, QED 0.34
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: CYXDGGFETIXHCO-WCWDXBQESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.33, ALogP 5.3, HBA 7, HBD 3, PSA 137.11, QED 0.26
Compound (SMILES): Cc1ccccc1-n1[nH]c(C)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1=O
InChIKey: OZBDQEZQGQEWMU-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 4.3, HBA 7, HBD 3, PSA 137.11, QED 0.32
Compound (SMILES): Cc1ccc(-n2[nH]cc(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C
InChIKey: VWMNCZQLRMIIJC-WCWDXBQESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.47, ALogP 4.3, HBA 7, HBD 3, PSA 137.11, QED 0.32
Compound (SMILES): CCNS(=O)(=O)c1cccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)c1
InChIKey: MFRNLCRCUIJYCZ-OCOZRVBESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 531.57, ALogP 3.29, HBA 9, HBD 4, PSA 183.28, QED 0.21
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(O)cc(C(=O)O)c2ccccc12
InChIKey: KAUVMRSQXIYVRJ-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.38, ALogP 4.45, HBA 6, HBD 3, PSA 120.04, QED 0.45
Compound (SMILES): Cc1[nH]n(Cc2ccccc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HAMRXLYWXYNPPX-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.47, ALogP 4.05, HBA 7, HBD 3, PSA 137.11, QED 0.32
Compound (SMILES): Cc1ccc(-n2[nH]c(C(C)(C)C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C
InChIKey: RSLRCURROFTBOY-CYYJNZCTSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.57, ALogP 5.6, HBA 7, HBD 3, PSA 137.11, QED 0.25
Compound (SMILES): Cc1[nH]n(-c2ccc(OCc3ccccc3)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: PXAADFPDTFPFQX-ZQHSETAFSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.56, ALogP 5.57, HBA 8, HBD 3, PSA 146.34, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(-n2[nH]c(N)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1
InChIKey: SJVWYAVTWVXNDB-OCEACIFDSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.53, ALogP 4.57, HBA 8, HBD 4, PSA 163.13, QED 0.25
Compound (SMILES): Cc1[nH]n(-c2ccccn2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: BERNIGYIKRSKPY-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.43, ALogP 3.39, HBA 8, HBD 3, PSA 150, QED 0.34
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(C(=O)O)c4ccccc34)c2=O)cc1C
InChIKey: LURWIRZFUJZCBM-OCOZRVBESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 5.06, HBA 6, HBD 3, PSA 120.04, QED 0.4
Compound (SMILES): Cc1[nH]n(-c2ccccc2Cl)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: PUVYXNSSBDVBCI-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.88, ALogP 4.65, HBA 7, HBD 3, PSA 137.11, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HVIVPGDDTSYQQR-QVIHXGFCSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.64, ALogP 5.94, HBA 9, HBD 3, PSA 163.41, QED 0.15
Compound (SMILES): Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: CCNRWQCOXNMHCC-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.44, ALogP 3.9, HBA 9, HBD 3, PSA 180.25, QED 0.17
Compound (SMILES): CCC/N=C(\CCc1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: QDOFJDGDRHPZMM-BSYVCWPDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 347.46, ALogP 4.31, HBA 3, HBD 1, PSA 50.15, QED 0.64
Compound (SMILES): O=c1c2ccccc2[nH]n1CCO
InChIKey: KXBQNNGKLMZFGJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 2469 nM (pChEMBL 5.610000133514404)
Descriptors: MW 178.19, ALogP 0.32, HBA 3, HBD 2, PSA 58.02, QED 0.7
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c(O)c1)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: YNFORCKFABFESA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.54, ALogP 3.86, HBA 7, HBD 3, PSA 105.18, QED 0.33
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1
InChIKey: KJTRXVXWSSPHRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.71, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): Cc1cccnc1-c1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIKey: NDCDEIBRKPCRDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.35, ALogP 4.71, HBA 3, HBD 1, PSA 50.68, QED 0.56
Compound (SMILES): Cc1cccnc1-c1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]c2n1
InChIKey: JBKBYCPLTXERTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.33, ALogP 4.1, HBA 4, HBD 1, PSA 63.57, QED 0.58