lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MBVOKSJEXFTNPY-KEKNWZKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 474.6, ALogP 3.91, HBA 6, HBD 2, PSA 110.8, QED 0.35
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YUILXENPZRRLIE-BYIOAJERSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 416.53, ALogP -0.27, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: XXJAESUNECCYKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.43, ALogP 2.16, HBA 7, HBD 2, PSA 121.21, QED 0.39
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: UPVWXHAZXKGELN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.43, ALogP 2.45, HBA 6, HBD 1, PSA 100.98, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-RGYGYFBISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C alpha
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccccc1N
InChIKey: FJESKHWZPXIAKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 240.31, ALogP 2.64, HBA 2, HBD 3, PSA 76.43, QED 0.43
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1c(C)cccc1C
InChIKey: BEZUZVQSJMUBRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 253.35, ALogP 3.67, HBA 1, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=N)Nc1c(C)cccc1C
InChIKey: GKFJJGGJSQMXIU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 267.38, ALogP 4.38, HBA 1, HBD 3, PSA 47.91, QED 0.56
Compound (SMILES): O=C1NC(=O)C2(CCc3ccc(O)cc32)N1
InChIKey: XLWRCBYIGKQONC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 0.37, HBA 3, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): CNCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: VAPQDNWAJYBPKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 280.33, ALogP 2.05, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): COc1ccc(CN(C)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
InChIKey: KOHUNJYPEGQYAN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 386.46, ALogP 3.97, HBA 4, HBD 2, PSA 84.24, QED 0.53
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccc(F)cc34)nc21
InChIKey: CTZQRKLSJGUVRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.42, ALogP 4.51, HBA 4, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: ILJZYWVZOLXOOW-VCDNNQQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 757.01, ALogP 3.74, HBA 9, HBD 6, PSA 187.85, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)(C)O
InChIKey: AMTGOMSZZWMQTI-GACBUXOZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 977.12, ALogP -1.06, HBA 13, HBD 13, PSA 396.07, QED 0.04
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccccc34)nc21
InChIKey: JKEVDPUWXLGMPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.43, ALogP 4.37, HBA 4, HBD 1, PSA 65.12, QED 0.57
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ncccc34)nc21
InChIKey: NWYOKVNRAZZLMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCc2ccccc2)C1
InChIKey: NVJUERDAHJXCBV-ZIGGZKNYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 731.89, ALogP 4.59, HBA 9, HBD 4, PSA 140.4, QED 0.14
Compound (SMILES): COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1
InChIKey: LBXUJEDKVBNQHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity for p56lck SH2 domain site
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 645.76, ALogP 5.64, HBA 6, HBD 3, PSA 126.73, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIKey: VCOYWENAIWGYDI-ZKMBTSHHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.53, ALogP 3.59, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C(C)C)c[nH]1)C(C)C
InChIKey: YZBQENDDAGQPSE-JMZGFNRRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 518.7, ALogP 4.5, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: PFCZBBPQBWEUOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.24, ALogP 0.51, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C1NC(=O)C2(CC[S+]([O-])c3ccc(F)cc32)N1
InChIKey: BIFVPDUAJWWHRY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.27, ALogP 0.37, HBA 3, HBD 2, PSA 81.26, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C1(CCS2)NC(=O)NC1=O
InChIKey: HCJFUNWVAHHLFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.39, ALogP 2.51, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C1(CCS2)NC(=O)NC1=O
InChIKey: IQWSXVQEGJONIU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.31, ALogP 1.23, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: JVYNJIVSCPVNKC-VARNZBKJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): O=C1NC(=O)C2(CCSc3c(Cl)ccc(Cl)c32)N1
InChIKey: GRWBTJLSDJYOCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.17, ALogP 2.52, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1
InChIKey: IWEHBWQRQSXYND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.55, ALogP 4.28, HBA 5, HBD 2, PSA 72.06, QED 0.55
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cc[nH]c3)nc21
InChIKey: GNMFKYCBSKMWKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 319.37, ALogP 3.22, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccncc34)nc21
InChIKey: BOCZNEJOYWHXFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): O=C1NCC2(CCc3ccccc32)N1
InChIKey: VRZAVCANCAFNFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.23, ALogP 1.14, HBA 1, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): O=C1NCNC12CCCc1ccccc12
InChIKey: FPMDCVXDJSKWCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 0.9, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(Cl)cc3)c2n1
InChIKey: UUGHFFUUNJFXJA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen Purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside(MESG) as substrate.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): CC(C)c1ccc(Cc2c[nH]c3c(=O)[nH]c(N)nc23)cc1
InChIKey: YNFSXUMIKXWTHB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 282.35, ALogP 2.55, HBA 3, HBD 3, PSA 87.56, QED 0.69
Compound (SMILES): O=C1NC(=O)C2(CCOc3c2ccc2ccccc32)N1
InChIKey: MQVHFYNBLOCBRJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 1.66, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C1NC(=O)C2(CCS(=O)(=O)c3c(Cl)cc(Cl)cc32)N1
InChIKey: YOUGXZNDRWKCPI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.17, ALogP 1.21, HBA 4, HBD 2, PSA 92.34, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C(C)C)c[nH]1)C(C)C
InChIKey: YZBQENDDAGQPSE-FUCIELGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.7, ALogP 4.5, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1(CCC2)NC(=O)NC1=O
InChIKey: XCNQYGKSMUHBKT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 1.07, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): O=C1NC(=O)C2(CCS(=O)(=O)c3ccc(F)cc32)N1
InChIKey: YTHRHFDCECODBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.27, ALogP 0.04, HBA 4, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: ZVVWWWVWXXPEKK-RNAHPLFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.67, ALogP 2.92, HBA 4, HBD 4, PSA 120.32, QED 0.35
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: LWOQSODVGCORTJ-SYJJWHGVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.54, ALogP -1.5, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CC(C)C[C@H](NP1(=O)OC(C)C(O)C(O)C1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+]
InChIKey: XIGLEXCWARHQNX-CLDIWTPBSA-M
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Concentration required to inhibit conversion of big Endothelin-converting enzyme to Endothelin-converting enzyme after deprotection and purification by reverse-phase HPLC
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.49, ALogP 0.94, HBA 7, HBD 7, PSA 181.21, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UXGIOYDDYMEKLJ-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to opioid receptor mu was determined in rat brain using [3H]DAGO as radioligand
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 541.65, ALogP 0.14, HBA 7, HBD 6, PSA 185.87, QED 0.16
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(CN4CCOCC4)c3)nc12
InChIKey: CMBUUWJUNUVXHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 336.4, ALogP 2.16, HBA 4, HBD 2, PSA 84.24, QED 0.76
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccc(OC)cc34)nc21
InChIKey: FAUYKFLHHWFNGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): O=C1NC(=O)[C@]2(CCOc3ccc(Cl)cc32)O1
InChIKey: MKEKVTYZTKVMKC-LLVKDONJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 253.64, ALogP 1.58, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): O=C1NC(=O)[C@@]2(CCOc3ccc(Cl)cc32)O1
InChIKey: MKEKVTYZTKVMKC-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 253.64, ALogP 1.58, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CSc1ccc2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: DPQJRPUUWODQCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.31, ALogP 1.23, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C1NC(=O)C2(CCOc3cc(Cl)c(Cl)cc32)N1
InChIKey: MRVOWKLMDIJXGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 287.1, ALogP 1.81, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: NCTCFYSUKBIWQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.35, ALogP -0.25, HBA 5, HBD 2, PSA 104.81, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCC21CCNC1
InChIKey: ALQRKFSWQNBCSJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): O=C1CCC2(CCCc3ccccc32)C(=O)N1
InChIKey: GBWHKJMTBAATQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.28, ALogP 1.7, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CCCCNC(=N)NCCCC
InChIKey: HXEJAEDEMWCUTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 171.29, ALogP 1.7, HBA 1, HBD 3, PSA 47.91, QED 0.32
Compound (SMILES): Nc1nc2c(Cc3ccncc3)c[nH]c2c(=O)[nH]1
InChIKey: MABQSTXKBLIFAR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): Cc1cc(C)c2c(c1C)OCCC21NC(=O)NC1=O
InChIKey: VDUTYFCWXUSQLZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 1.43, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): NC(=O)C1(NC=O)CCc2ccccc21
InChIKey: PAWQKARGVIYDRF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.23, ALogP 0.06, HBA 2, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCCC(F)(F)F)C1
InChIKey: WKLLZUFFKHRQAI-ISNJGAFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 737.82, ALogP 4.34, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): Cc1ccccc1[C@H](Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
InChIKey: HUFVNPMCGTUYCW-QFIPXVFZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 399.32, ALogP 6.05, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1ccccc1[C@@H](Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
InChIKey: HUFVNPMCGTUYCW-JOCHJYFZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 399.32, ALogP 6.05, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1ccc(N[C@@H](C(=O)CCc2ccncc2)c2ccccc2C)c(Cl)c1
InChIKey: ZZGUNZPKARORPU-HSZRJFAPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 378.9, ALogP 5.71, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(-c4ccccc4)cc3)c2n1
InChIKey: KYIDQZVLKXJBKP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 546.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.36, ALogP 3.5, HBA 4, HBD 3, PSA 87.82, QED 0.54
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(CC)c(=O)[nH]c1=O
InChIKey: ZPMSFPSRIQLYQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 288.35, ALogP 1.68, HBA 4, HBD 1, PSA 64.09, QED 0.88
Compound (SMILES): O=C1NC(=O)C2(CCOc3c(Cl)cc(-c4ccccc4)cc32)N1
InChIKey: BGBMHFWLXXUTGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.75, ALogP 2.82, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3O)c2n1
InChIKey: RQCPZIFPORZYES-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): Cc1ccccc1/N=C(\N)NC1CC2CCC1(C)C2(C)C
InChIKey: XNPIPCPSLVREEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 285.44, ALogP 3.75, HBA 1, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Nc1nc2c(Cc3ccc(OCc4ccccc4)cc3)c[nH]c2c(=O)[nH]1
InChIKey: WCWMEVSHIYVRME-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.39, ALogP 3, HBA 4, HBD 3, PSA 96.79, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: MQUUEULQSUTFEK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 0.81, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1ccccc1/N=C(\N)NC12CC3CC(CC(C3)C1)C2
InChIKey: ORZBZECEAOIBIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.42, ALogP 3.5, HBA 1, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): O=c1cc(O)c2c([nH]c1=O)CCCC2
InChIKey: QCHLTINESSCNCF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the inhibition of [3H]5,7-dichlorokynurenic acid (DCKA) binding to NMDA receptor
Measurement: IC50 = 3205 nM (pChEMBL 5.489999771118164)
Descriptors: MW 193.2, ALogP 0.32, HBA 3, HBD 2, PSA 70.16, QED 0.58
Compound (SMILES): Cc1ccc(N[C@@H](C(=O)CCc2ccncc2)c2ccccc2Br)c(Cl)c1
InChIKey: XAXSLDGZQYGHOZ-JOCHJYFZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of compound towards human corticotropin releasing factor (h-CRF1) receptor showed a 2-fold activity in racemic mixture
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 443.77, ALogP 6.16, HBA 3, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): N=C1N(c2ccccc2)CCN1c1ccccc1
InChIKey: YCQASTCWGZVWEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 237.31, ALogP 2.95, HBA 1, HBD 1, PSA 30.33, QED 0.87
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc4ccccc4c32)N1
InChIKey: HEHFVCUUPMPJJO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 1.66, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(O)C1CCSc2ccccc21
InChIKey: FNEYWCQEUVIXPB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 194.25, ALogP 2.35, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): N=C(Nc1ccccc1-c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CXFLGSOEVKCMNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.49, ALogP 5.26, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): COc1cccc2c1CCCC21NC(=O)NC1=O
InChIKey: LYQOKFQJVNNJCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 1.07, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C1NC(=O)C2(CCc3cc4c(cc32)OCO4)N1
InChIKey: VRWLKAXHAFPEHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.22, ALogP 0.4, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(CN4CCCCC4)cc32)N1
InChIKey: BKQLFTRXPBOLPJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 1.49, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: NYEUZZNHOANYRS-AWCRTANDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 581.8, ALogP 4.83, HBA 5, HBD 3, PSA 121.44, QED 0.24
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: OMCCGYMNFCTGMB-FYYDJTTQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.64, ALogP 5.75, HBA 3, HBD 2, PSA 83.47, QED 0.24
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: SDLQZKJKHCYBOV-CWORAHIDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 477.63, ALogP 4.98, HBA 3, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): CN(C)Cc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
InChIKey: DZLKZOJIVMXGBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 294.36, ALogP 2.39, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): Nc1nc(O)c2[nH]cc(Oc3ccccc3)c2n1
InChIKey: NKOQZBQJDRYCNS-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 242.24, ALogP 2.04, HBA 5, HBD 3, PSA 97.05, QED 0.64
Compound (SMILES): O=c1cc(O)c2c([nH]c1=O)C[C@H](Cl)[C@@H](Cl)C2
InChIKey: BEONBUAHQGKBBZ-WDSKDSINSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Antagonism of N-methyl-D-aspartate glutamate receptor 1 sites using [3H]DCKA as a radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 262.09, ALogP 0.75, HBA 3, HBD 2, PSA 70.16, QED 0.54
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(O)c3)c2n1
InChIKey: KFEIVJHPUHYGLV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: PIIUKKBKYNGKMK-NBJLRHFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): O=C1NC(=O)C2(CCSc3cc(Cl)c(Cl)cc32)N1
InChIKey: RVNCABKMTZPRMQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 303.17, ALogP 2.52, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1cc2c(c(OC)c1OC)C1(CC2)NC(=O)NC1=O
InChIKey: QSCXNKAHISHCIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.29, ALogP 0.69, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: MDVFRJNZJFYFGJ-ZWVGCNFASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.64, ALogP 5.73, HBA 3, HBD 3, PSA 99.26, QED 0.25
Compound (SMILES): Cn1c(-c2ccccc2)cc2ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc21
InChIKey: GFWIOLKAFYRCEC-DHTPKFNGSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.67, ALogP 5.74, HBA 4, HBD 2, PSA 88.4, QED 0.27
Compound (SMILES): CN1C(=O)N[C@]2(CCOc3ccc(F)cc32)C1=O
InChIKey: BMQSVFPKUMYFGH-LBPRGKRZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity towards partially purified human placenta aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.23, ALogP 0.99, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: JVYNJIVSCPVNKC-XOLKXQGLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): CC(C)[C@@H](NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1ccccc1
InChIKey: GFQHMUSHJQKECH-MLLQKLAZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for 50% irreversible inhibition of HIV-1 protease; value ranges from 10-50
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 621.74, ALogP 3.61, HBA 6, HBD 4, PSA 155.81, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian receptor expressed in cultured cells or from rat whole brain
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): COc1ccc(CN=C=S)cc1
InChIKey: IMFQYAJJXFXVMM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome methyl ester as substrate incubated for 5 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 179.24, ALogP 2.3, HBA 3, HBD 0, PSA 21.59, QED 0.52
Compound (SMILES): O=C1NC(=O)C2(CCSc3c(Cl)cccc32)N1
InChIKey: PYVNAYVYCHVRMN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 268.73, ALogP 1.87, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C1NC(=O)C2(CCSc3cc(Cl)ccc32)N1
InChIKey: IFSLLLOSMNCVFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.73, ALogP 1.87, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(C(=O)NCC3CCCC3)cc21
InChIKey: WSGICDHFFIZQIE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 573.72, ALogP 5.35, HBA 6, HBD 2, PSA 106.5, QED 0.28
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/C=C/c2ccccc2)s1
InChIKey: HOYYTWDVGXFXQS-ROHJVZRQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.67, ALogP 5.81, HBA 4, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): CN(C)Cc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: XZBZQFNYQMZQTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 294.36, ALogP 2.39, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(O)cc3)c2n1
InChIKey: PZTAPFWQMIZJNG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CC(=O)O)c3ccccc3)c2n1
InChIKey: VEDWLJMIJINPSJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 298.3, ALogP 1.85, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@@]2(CCSc3ccc(F)cc32)N1
InChIKey: VIZLNCBMYFWSNW-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 252.27, ALogP 1.36, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C1NC(=S)NC12CCCc1ccccc12
InChIKey: IZHLHFJSLJGXHE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.31, ALogP 1.22, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=O)[C@]2(CCOc3ccc(F)cc32)N1
InChIKey: LXANPKRCLVQAOG-LLVKDONJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc(C)[n+]([O-])c(C)c2)c1
InChIKey: KUJZYYKZQLPZBE-PKWVSMGWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 606.86, ALogP 7.32, HBA 3, HBD 2, PSA 75.07, QED 0.12
Compound (SMILES): COCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: NTTUYAKUHPPEFP-IGYBLTPGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 606.86, ALogP 7.61, HBA 4, HBD 2, PSA 70.25, QED 0.17
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HBXCMGPWVGKNRS-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1cc(Cl)cc2c1OCCC2C(=O)O
InChIKey: OGGDBJFRSNHLRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.66, ALogP 2.6, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ARHPARISSZVWOE-GVEPQBHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 756.02, ALogP 4.35, HBA 8, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): COCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: NFSDSWVYUNERSG-VCDNNQQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 740.94, ALogP 3.02, HBA 9, HBD 6, PSA 197.08, QED 0.12
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: DZAZFDOWPDTABI-GPRIDDLASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 601.79, ALogP 3, HBA 7, HBD 3, PSA 134.27, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(O)c1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: YCCKHBLGJUKATM-WTNAPCKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.56, ALogP 2.93, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1O)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CZQAIUBHMIDFAY-QMMLZNLJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.56, ALogP 2.93, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CN1CCN(Cc2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)c2)CC1
InChIKey: JBHCTBKEANVJGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 349.44, ALogP 2.08, HBA 4, HBD 2, PSA 78.25, QED 0.76
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccsc3)c2n1
InChIKey: QDPMHXUWMPNTEQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 246.29, ALogP 1.9, HBA 5, HBD 3, PSA 87.82, QED 0.64