lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)COC)CC3(C)C)ncc1Cl
InChIKey: ITBJAHYMMJZDJN-HXUWFJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)COC)CC3(C)C)ncc1Cl
InChIKey: ITBJAHYMMJZDJN-FQEVSTJZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIKey: HGSNUBHWAMMKIR-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIKey: HGSNUBHWAMMKIR-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)OC)CC3(C)C)ncc1Cl
InChIKey: XMKAFTZMVDNUII-LJQANCHMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)OC)CC3(C)C)ncc1Cl
InChIKey: XMKAFTZMVDNUII-IBGZPJMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIKey: XPXKFXNVIAOBEI-HKUYNNGSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.87, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3ncccc23)c1
InChIKey: FZBAOOQVQXATRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 435.27, ALogP 5.33, HBA 6, HBD 1, PSA 92.41, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3ncccc23)c1
InChIKey: QWNIWQCTNAQHAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 436.26, ALogP 4.72, HBA 7, HBD 1, PSA 105.3, QED 0.44
Compound (SMILES): NCc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3ncccc23)c1Cl
InChIKey: CUYHWBGVPXGMKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 474.74, ALogP 4.96, HBA 7, HBD 2, PSA 107.53, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3nc(N)ccc23)c1
InChIKey: RUEZUQUJOIHYNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.29, ALogP 4.91, HBA 7, HBD 2, PSA 118.43, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3nc(N)ccc23)c1
InChIKey: YQELPLJAHMWKIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 451.28, ALogP 4.3, HBA 8, HBD 2, PSA 131.32, QED 0.42
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2ncn3Cc2n[nH]c3ncccc23)c1
InChIKey: QAPCSQPQKODCBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.27, ALogP 5.33, HBA 6, HBD 1, PSA 92.41, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2[nH]c(=O)n3Cc2n[nH]c3ncccc23)c1
InChIKey: VMIZKGHVRRVRJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 451.27, ALogP 4.62, HBA 6, HBD 2, PSA 112.38, QED 0.41
Compound (SMILES): Cc1nc2c(Oc3cc(Cl)cc(C#N)c3)c(Cl)ccc2n1Cc1n[nH]c2ncccc12
InChIKey: DOZYEMHHUBHJLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 449.3, ALogP 5.64, HBA 6, HBD 1, PSA 92.41, QED 0.38
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2c(Cl)nn3Cc2n[nH]c3ncccc23)c1
InChIKey: QNDVBRRFKQCCLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469.72, ALogP 5.98, HBA 6, HBD 1, PSA 92.41, QED 0.35
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)nnn3Cc2n[nH]c3ncccc23)c1
InChIKey: MMSBQOWVEGZLNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 436.26, ALogP 4.72, HBA 7, HBD 1, PSA 105.3, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)ncn3Cc2n[nH]c3ncccc23)c1
InChIKey: MCAOJHWGZUMVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 435.27, ALogP 5.33, HBA 6, HBD 1, PSA 92.41, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(NCc3n[nH]c4ncccc34)c(N)cc2Cl)c1
InChIKey: JPSHATBRSXMHDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 425.28, ALogP 5.12, HBA 6, HBD 3, PSA 112.64, QED 0.38
Compound (SMILES): Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: GERZTEWXMYZPMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.51, ALogP 3.46, HBA 6, HBD 1, PSA 85.6, QED 0.42
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GABHWWZRGKUDMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 431.49, ALogP 3.07, HBA 6, HBD 1, PSA 85.6, QED 0.58
Compound (SMILES): Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: BHIQGNHOQLOMNC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.51, ALogP 3.46, HBA 6, HBD 1, PSA 85.6, QED 0.42
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIKey: XKGIWYZCTPXUJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.59, ALogP 3.66, HBA 7, HBD 1, PSA 85.6, QED 0.41
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIKey: RZNAWVLVWJMDMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.62, ALogP 4.05, HBA 7, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIKey: UMPZJQTXLJMIRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.52, ALogP 2.94, HBA 7, HBD 1, PSA 94.83, QED 0.54
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIKey: ZRYAKPZQCKODEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.55, ALogP 3.33, HBA 7, HBD 1, PSA 94.83, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: DHWAYCUNDCOPLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.43, ALogP 3.62, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Fc1ccccc1-c1nsc(-c2ccccc2F)n1
InChIKey: QGNMWAGPBKAYJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS-induced iNOS activity in mouse RAW 264.7 cells assessed as inhibition of NO production pretreated with compound for 30 mins before LPS challenge after 24 hrs by Griess reagent method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.3, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: CYELGPJPKZLLJE-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.58, ALogP 3.99, HBA 8, HBD 0, PSA 126.02, QED 0.28
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: VQFOWZYKVVWMIH-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 641.65, ALogP 4.77, HBA 8, HBD 0, PSA 126.02, QED 0.27
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HCKSMTZJPHUILQ-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 641.65, ALogP 4.77, HBA 8, HBD 0, PSA 126.02, QED 0.27
Compound (SMILES): C[C@H](c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: WBDHGQKNHMJIJS-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 638.67, ALogP 5.09, HBA 8, HBD 0, PSA 121.84, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1
InChIKey: IDDXXAWEEOXTID-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 608.59, ALogP 4.64, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: VAFLACDLTUTBTG-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 625.04, ALogP 5.16, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: SZWUWMCPQCHJFN-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 625.04, ALogP 5.16, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HVQPVIBEPUHUPH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: CTEITUDGLRIHMG-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1
InChIKey: HLRSJAFCIHUSTE-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.59, ALogP 4.64, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: CEOMDOWGTNXPJQ-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 634.63, ALogP 5.03, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)c(C)cc12
InChIKey: GRKZXIUNVAROBR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 336.48, ALogP 5.84, HBA 3, HBD 0, PSA 26.53, QED 0.58
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12
InChIKey: CKCCCTPOXSHAKA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 353.47, ALogP 4.23, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C)c(=O)c12
InChIKey: NFJHXOLDAZHWHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 373.88, ALogP 4.57, HBA 5, HBD 0, PSA 48.53, QED 0.66
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(C)cc3C)c(C)cc12
InChIKey: SEIYKFXOMGQXBH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.48, ALogP 6.14, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cc(C)c(C)cc3C)c(C)cc12
InChIKey: AMZRQRYADJTJOL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 334.51, ALogP 6.45, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nn3c(C)cc(C(CC)CC)c3cc2C)c(CC)c1
InChIKey: GHNNMYNCOJSMTB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 364.53, ALogP 6.48, HBA 3, HBD 0, PSA 26.53, QED 0.48
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cc4c(cc3C)OCO4)c(C)cc12
InChIKey: UBDBGSWWAIWABV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 350.46, ALogP 5.56, HBA 4, HBD 0, PSA 35.76, QED 0.62
Compound (SMILES): CCc1cc(OC)c(OC)cc1-c1nn2c(C)cc(C(CC)CC)c2cc1C
InChIKey: RICHLJSCLHQWML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 380.53, ALogP 6.1, HBA 4, HBD 0, PSA 35.76, QED 0.5
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cnc(N(C)C)cc3C)c(C)cc12
InChIKey: LGWUMHUYVUKXAC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 350.51, ALogP 5.29, HBA 4, HBD 0, PSA 33.43, QED 0.63
Compound (SMILES): CCC(CC)c1nc(C)n2nc(-c3ccc(OC)cc3C)c(C)cc12
InChIKey: CMUDFLWRNRSEFS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 337.47, ALogP 5.23, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)[nH]c(=O)c12
InChIKey: DDEPDGASNHZWBE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.44, ALogP 4.22, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)[nH]c(=O)c12
InChIKey: QINZFQFIEPBPIC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.86, ALogP 4.56, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC)c(=O)c12
InChIKey: VQBCXCUMKQQAFV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.49, ALogP 4.71, HBA 5, HBD 0, PSA 48.53, QED 0.63
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(CC)c(=O)c12
InChIKey: AWACGSLWQMLZLF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.91, ALogP 5.06, HBA 5, HBD 0, PSA 48.53, QED 0.59
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CCO)c(=O)c12
InChIKey: UECGDSNIIGNOQG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 383.49, ALogP 3.68, HBA 6, HBD 1, PSA 68.76, QED 0.68
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(CCO)c(=O)c12
InChIKey: RHSHNLWTFYKAAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 403.91, ALogP 4.03, HBA 6, HBD 1, PSA 68.76, QED 0.65
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C(C)C)c(=O)c12
InChIKey: PZLQAFGVFCLEKG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 381.52, ALogP 5.27, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C3CC3)c(=O)c12
InChIKey: YAMJKMARHFCZSX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 379.5, ALogP 5.03, HBA 5, HBD 0, PSA 48.53, QED 0.6
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C3CC3)c(=O)c12
InChIKey: GPJNGJZSILUNFL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.92, ALogP 5.37, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC(C)C)c(=O)c12
InChIKey: SNERWFASGXUKJS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 395.55, ALogP 5.35, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC3CC3)c(=O)c12
InChIKey: HOAKHAQHXHSRCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.53, ALogP 5.1, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cnc(OC)cc3C)n(C)c(=O)c12
InChIKey: GVVMYSPGXZJIIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 354.45, ALogP 3.62, HBA 6, HBD 0, PSA 61.42, QED 0.7
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cnc(OC(F)F)cc3C)n(C)c(=O)c12
InChIKey: GWBAFTMETZIBIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]CRF from rat CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 390.43, ALogP 4.22, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)nc3C)n(C)c(=O)c12
InChIKey: UBEBBWADLAFLDN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.45, ALogP 3.62, HBA 6, HBD 0, PSA 61.42, QED 0.7
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)nc3C)n(C)c(=O)c12
InChIKey: XZWXWDOJWLZHDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 390.43, ALogP 4.22, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12
InChIKey: ADUCQYPMTFLOKC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 339.44, ALogP 3.84, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): COc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(Cl)c1
InChIKey: MYVFDXLEEWIVRS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 345.83, ALogP 3.79, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C)c(=O)c12
InChIKey: HWMHPXAHTBQKGP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.86, ALogP 4.18, HBA 5, HBD 0, PSA 48.53, QED 0.7
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(N(C)C)nc3C)n(C)c(=O)c12
InChIKey: SRGCZPTXRKEEME-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 367.5, ALogP 3.68, HBA 6, HBD 0, PSA 55.43, QED 0.69
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3ccc(N(C)C)nc3C)n(C)c(=O)c12
InChIKey: DDQDNVAOXUMCPB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.47, ALogP 3.29, HBA 6, HBD 0, PSA 55.43, QED 0.72
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3c(C)cc(OC)cc3C)n(C)c(=O)c12
InChIKey: WKRWIBYOTKKOMJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 367.49, ALogP 4.54, HBA 5, HBD 0, PSA 48.53, QED 0.67
Compound (SMILES): COc1cc(C)c(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(C)c1
InChIKey: JRNCKWTUYHHHMD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 339.44, ALogP 3.76, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3c(C)cc(OC)cc3C)n(C)c(=O)c12
InChIKey: XYYXFQJAJGJUFD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 353.47, ALogP 4.15, HBA 5, HBD 0, PSA 48.53, QED 0.71
Compound (SMILES): CC(Oc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)O
InChIKey: SICNENCRWGUJCE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.44, ALogP 3.74, HBA 6, HBD 2, PSA 106.34, QED 0.5
Compound (SMILES): Cn1c(OCC(C)(C)C(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: ONAIAPRXRRJXAV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.49, ALogP 4.38, HBA 6, HBD 2, PSA 106.34, QED 0.44
Compound (SMILES): Cn1c(CCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: UDGUIMYKGUQDSW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.44, ALogP 3.9, HBA 5, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): Cn1c(OCC(C)(C)C(N)=O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: XCGQTUKHPMKZBO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.51, ALogP 3.78, HBA 6, HBD 2, PSA 112.13, QED 0.45
Compound (SMILES): CN(C)C(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIKey: MYBDOSJUZDXRBC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.56, ALogP 4.38, HBA 6, HBD 1, PSA 89.35, QED 0.43
Compound (SMILES): CC(C)NC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIKey: HGVAUKDAUUZGRV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.59, ALogP 4.82, HBA 6, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): Cn1c(OCC(C)(C)C(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: NXYPJKCORHWAEW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.61, ALogP 5.93, HBA 6, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): CN(C)CCNC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIKey: RVRRCQOMAPHLDL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.63, ALogP 3.97, HBA 7, HBD 2, PSA 101.38, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1cnc(OCC(C)(C)C(=O)O)nc1
InChIKey: SELUWFYTCBASRQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nn1
InChIKey: OPCHNJMLQJWNRU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1cnc(OCC(C)(C)C(=O)O)cn1
InChIKey: AMLSUIHWLDAVEK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nc1
InChIKey: HOSPSDDNRFNNIV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.53, ALogP 5.95, HBA 4, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): CC(C)(COc1ccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cn1)C(=O)O
InChIKey: VIUDPXQUWDGJQH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 440.5, ALogP 5.64, HBA 4, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): CC(C)(COc1ccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1)C(=O)O
InChIKey: BVHOAVNCHQDDFP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.51, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: SVSDEDUBFFMJKW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.45, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: LOPFCXCNTJKYEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.54, ALogP 4.21, HBA 5, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: COBPUIABHPLUMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.49, ALogP 3.15, HBA 8, HBD 0, PSA 117.74, QED 0.21
Compound (SMILES): Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: LEGMEBPCGVLLHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.52, ALogP 3.54, HBA 8, HBD 0, PSA 117.74, QED 0.19
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QYLIQJQSFODNCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.48, ALogP 3.29, HBA 8, HBD 0, PSA 117.74, QED 0.2
Compound (SMILES): Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: ZRTXBRQDUJYTDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 490.51, ALogP 3.68, HBA 8, HBD 0, PSA 117.74, QED 0.18
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: SJBGHQZHKFOORM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.48, ALogP 3.29, HBA 8, HBD 0, PSA 117.74, QED 0.2
Compound (SMILES): Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: SWWKEXUYXLWRIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.51, ALogP 3.68, HBA 8, HBD 0, PSA 117.74, QED 0.18
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
InChIKey: CWOUOCSWWULWTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.59, ALogP 3.87, HBA 9, HBD 0, PSA 117.74, QED 0.13
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO[N+](=O)[O-])c2C)cc1
InChIKey: UWEAKWBLBNQJFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 518.61, ALogP 4.26, HBA 9, HBD 0, PSA 117.74, QED 0.12
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
InChIKey: RKEKUEBGNLSUBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 488.52, ALogP 3.16, HBA 9, HBD 0, PSA 126.97, QED 0.18
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO[N+](=O)[O-])c2C)cc1
InChIKey: HGVAQSWCWWCEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 502.55, ALogP 3.55, HBA 9, HBD 0, PSA 126.97, QED 0.17
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: PORFXTNULPJUBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: FZCWJSIRPYGSIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.49, ALogP 3.07, HBA 6, HBD 1, PSA 85.6, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1cc(Cl)ccc1O
InChIKey: MOGBASXXMDTQMD-CSKARUKUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.75, ALogP 4.49, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: OGOOFRAEIZJDSW-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 634.63, ALogP 5.03, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: QTVDULQPUXPKEL-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 575.55, ALogP 5.11, HBA 8, HBD 1, PSA 110.44, QED 0.27
Compound (SMILES): FCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: XTXVTJGNOBELJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): FCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: JJMQPXXODDTMDK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding affinity to VAChT
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 353.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.65