lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC1=O
InChIKey: ASBSMCWBIMOGPZ-XQUALCHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.66, ALogP -0.56, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CN(CC(CCN1CCC(O)(CCCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: CPCUDQSFKDHFRK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 603.85, ALogP 6.45, HBA 6, HBD 1, PSA 73.74, QED 0.19
Compound (SMILES): Cn1c(Cc2nc3ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc3n2C)nc2ccccc21
InChIKey: XUHPZELRFORWOX-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.41, ALogP 1.41, HBA 7, HBD 4, PSA 159.57, QED 0.29
Compound (SMILES): Cn1c(Cc2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JNVHPQXRSAIPSE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CCCN(CCC)C1CCc2cc(OC)ccc2C1
InChIKey: SMAYDEMZELAUEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(NO)C1COC(c2ccc(OC(F)(F)F)cc2)=N1
InChIKey: XVBNJCBVZHHANI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.2, ALogP 1.24, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): CCN(CC)CCCNc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FGYHKGHRFWZNFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.38, ALogP 5.05, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: VTXGCIDTGZPAHD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 667.72, ALogP 5.79, HBA 6, HBD 2, PSA 128.36, QED 0.15
Compound (SMILES): CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)cc2)CC1
InChIKey: CWGYJBGNFPFHHN-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 609.81, ALogP 4.8, HBA 7, HBD 6, PSA 135.19, QED 0.11
Compound (SMILES): CC(c1nc2ccccc2[nH]1)c1nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc2n1C
InChIKey: ZVNJVQNMVGIIHK-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.41, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CC(=O)NCc1nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc2n1C
InChIKey: LHFFAAQARRZPHB-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.31, ALogP -0.43, HBA 6, HBD 5, PSA 170.85, QED 0.39
Compound (SMILES): O=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: NIMADOZRRAVFFL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2ccc(N)nc21
InChIKey: XGSBUYIMMOCYTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.18, ALogP 3.49, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2cc3nc(O)c(-c4c(Cl)cccc4Cl)cc3cn2)cc1
InChIKey: GVDMYBWNSNCDMN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.45, ALogP 7.16, HBA 6, HBD 2, PSA 70.51, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2ncccc2C1
InChIKey: YEYNJASJMPEAEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 232.37, ALogP 3.06, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): Cn1c(Cc2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SSGASICGZBSISG-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.83, ALogP 2.05, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CCCN(CCC)C1CCc2nc(N)ccc2C1
InChIKey: QDXLLGQCGFUDMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 247.39, ALogP 2.64, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): O=P(O)(O)C(c1ccccc1)c1cccc(Cl)c1
InChIKey: DMJQGRHHVJTQAG-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 282.66, ALogP 3.61, HBA 1, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): O=P(O)(O)C1c2ccccc2Sc2ccccc21
InChIKey: CRGFIMHLZVALGU-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP 3.42, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: WHPSRWXDXFWLHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.4, ALogP 5.53, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): CNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GUSIEDDJDIMRDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.47, ALogP 3.54, HBA 9, HBD 2, PSA 126.72, QED 0.33
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: GZOQTTQGXSENKL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 695.78, ALogP 6.57, HBA 6, HBD 2, PSA 128.36, QED 0.13
Compound (SMILES): CCCCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HBZHFOIRLAOODA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.58, ALogP 5.11, HBA 9, HBD 2, PSA 126.72, QED 0.21
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YXBRWTPSYYDWIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 489.53, ALogP 5.39, HBA 9, HBD 2, PSA 126.72, QED 0.2
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: IBNAPGSCYPCZRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2
Compound (SMILES): Cn1c(Cc2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LJWMMWDVXSIMLZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PMFIMEQVXBHDGJ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 525.38, ALogP 2.42, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: CNGQSMFIQRDDKI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.37, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): C[Si](C)(C)C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: KUZDNSHRAHWGBG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src 
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CCCN(CCC)C1CCc2nc(OC)ccc2C1
InChIKey: CQPLSAHLVMGWEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 262.4, ALogP 3.07, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCc2nc(N)sc2C1
InChIKey: ABRFKTAFRQVZBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 253.41, ALogP 2.7, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCCN(CCC)C1CCc2n[nH]cc2C1
InChIKey: GLKCCTUKWPNZKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 221.35, ALogP 2.39, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc(C(c2ccccc2)P(=O)(O)O)c1
InChIKey: OCNMILXGRHCIGH-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 293.22, ALogP 2.86, HBA 3, HBD 2, PSA 100.67, QED 0.51
Compound (SMILES): O=P(O)(O)C1c2ccccc2Oc2ccccc21
InChIKey: IELRZKLGTHVIIQ-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 262.2, ALogP 3.06, HBA 2, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cccc(Oc3cccc(C(F)(F)F)c3)c2)ccc1O
InChIKey: IEQSQFNTSXRZPH-LGJNPRDNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.38, ALogP 4.98, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC)c3ccccc23)ccc1O
InChIKey: MQVSQHUQOOXBBV-CIAFOILYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.37, ALogP 3.33, HBA 5, HBD 2, PSA 80.15, QED 0.55
Compound (SMILES): CN(CC(CCN1CCC(O)(CCCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1cccs1
InChIKey: CWHDMLNZVZVXIE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.77, ALogP 5.39, HBA 5, HBD 1, PSA 60.85, QED 0.34
Compound (SMILES): O=P(O)(O)C(Cc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: OAYLEPVOIZMOBV-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.34, ALogP 4.82, HBA 1, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YCFVMRRJBBQZHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.63, ALogP 3.64, HBA 11, HBD 2, PSA 139.19, QED 0.2
Compound (SMILES): N#CC(C#N)=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: WHTUEKIFAXDIRP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): Ic1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: LZMIVAWAFVXKJL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.25, ALogP 3.93, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): Cc1ccccc1C(c1ccccc1)P(=O)(O)O
InChIKey: IQUGVYDMGPYRSD-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 262.25, ALogP 3.26, HBA 1, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=P(O)(O)C(Cc1ccc(-c2ccccc2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: NRZNRERLJUJPDI-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 406.34, ALogP 5.83, HBA 1, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc(C)c3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: KSAZWYFJLZNXHL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.1, ALogP 6.42, HBA 7, HBD 2, PSA 98.14, QED 0.24
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: ZXWMHVSJDRFKHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.57, ALogP 5.12, HBA 9, HBD 2, PSA 126.72, QED 0.19
Compound (SMILES): CC[C@H]1C[N+]2([O-])CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NLSMUKLVXQHTTD-YUYIACDASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 3.83, HBA 4, HBD 1, PSA 74.38, QED 0.29
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cccc3ccccc23)ccc1O
InChIKey: DFVFXMJTCAPQTN-UDWIEESQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LGKGAIBCFWVOCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.47, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1
InChIKey: JTHXHSNJAJMWTQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MONOMEPHEGXJGU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.37, ALogP 1.54, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CC(c1nc2ccccc2[nH]1)c1nc2cccc(C(=O)NC(CP(=O)(O)O)C(=O)O)c2n1C
InChIKey: FESQCMADYYULGP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.41, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: NMIVJPRSJCLQCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C)C(=O)O)c(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIKey: MSBXLJNHWCDEEW-OZBJMMHXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 618.64, ALogP 3.14, HBA 10, HBD 5, PSA 207.02, QED 0.14
Compound (SMILES): CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LFSPBUWIBYIALD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 466.56, ALogP 3.48, HBA 10, HBD 2, PSA 129.96, QED 0.24
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cnc(O)nc2O)ccc1O
InChIKey: UVTLNJPVDUDGKZ-GIDUJCDVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.26, ALogP 0.37, HBA 8, HBD 4, PSA 137.16, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O)c(OC)c2)cc1
InChIKey: FOLCMUGNDQVRGT-LICLKQGHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.17, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): O=P(O)(O)C1c2ccccc2CCc2ccccc21
InChIKey: HMZQXHYFGKLFNM-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 274.26, ALogP 3.05, HBA 1, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): O=P(O)(O)C1c2ccccc2C=Cc2ccccc21
InChIKey: RXZXGXDAFJGXQX-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.24, ALogP 3.44, HBA 1, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=P(O)(O)C(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: YNYSWXWRBZFALE-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 316.21, ALogP 3.97, HBA 1, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: GAUFCDPHSYEFLM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.67, ALogP 5.34, HBA 5, HBD 2, PSA 111.29, QED 0.27
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GXKOKBLWYHLOTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.54, ALogP 5.25, HBA 9, HBD 2, PSA 126.72, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3c(O)nc4ccccc4c3n2)CC1
InChIKey: LXZGNBVSBAMFGA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound is evaluated for binding affinity towards Sigma receptor using [3H]pentazocine in guinea pig brain
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.46, ALogP 2.92, HBA 7, HBD 1, PSA 66.13, QED 0.58
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3cccc(C4(C(F)(F)F)N=N4)c3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: GZXABWDPHOZADD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 671.64, ALogP 5.74, HBA 7, HBD 2, PSA 136.01, QED 0.23
Compound (SMILES): CC(C)=NNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FXEKYXNHJDVDPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.52, ALogP 4.31, HBA 10, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: PJCKCTODZPQSKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.46, ALogP 2.79, HBA 10, HBD 3, PSA 152.74, QED 0.22
Compound (SMILES): O=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: DYCKCLZHSRKOSL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): COC(=O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: SBGBTBSEHNMJTE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 344.39, ALogP 3.03, HBA 6, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): CC(c1ncc[nH]1)c1nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc2n1C
InChIKey: DZDPTPFWBAEDHC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 421.35, ALogP 0.81, HBA 6, HBD 5, PSA 170.43, QED 0.35
Compound (SMILES): N#CC(C#N)=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: BUGYAANIQPCORQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZDVPZVBAWYNOOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: YOKSFKATMBKCHB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Nc1ccccc1SC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: KCHPRNPGRGELBS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.41, ALogP 4.11, HBA 5, HBD 3, PSA 83.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O)c(OC)c2)cc1O
InChIKey: PZNLSXJPLQSCFL-RQZCQDPDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.31, ALogP 1.88, HBA 6, HBD 3, PSA 100.38, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1O
InChIKey: DRSASEQBRALQAJ-VXLYETTFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.32, ALogP 2.72, HBA 5, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CN(CC(CCN1CCC(CCCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccc(-c2ccccn2)s1
InChIKey: GILCGZNDDDZZSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.86, ALogP 7.34, HBA 5, HBD 0, PSA 53.51, QED 0.16
Compound (SMILES): CN(CC(CCN1CCC(CCCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1cccs1
InChIKey: NPGJNUNXJQWHMD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.77, ALogP 6.28, HBA 4, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LONFZEHXXQEUFG-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): C[C@@H]1CC2=C(C(=O)c3c(O)cc(O)cc3C2=O)[C@@H](O)O1
InChIKey: NNXPHSFVRRTOJM-YYNRFHATSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 276.24, ALogP 0.9, HBA 6, HBD 3, PSA 104.06, QED 0.65
Compound (SMILES): COC1=CC(=O)c2c(cc(C)c(C(C)=O)c2OC(C)=O)C1=O
InChIKey: OKURTLPWYMESEB-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.28, ALogP 2.03, HBA 6, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: QCDZPARUOUZGLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.42, ALogP 3.74, HBA 7, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): c1ccc(CN2CCC(n3ccc(-c4cnco4)c3)CC2)cc1
InChIKey: ASGPPKHUWWRTLM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): NC(CSC1c2cccc(O)c2C(=O)c2c(O)cccc21)C(=O)O
InChIKey: PFHGBMLIIWQSFL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.38, ALogP 1.88, HBA 6, HBD 4, PSA 120.85, QED 0.67
Compound (SMILES): O=C(O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: ANXSXHVKPNUULX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.33, ALogP 2.55, HBA 5, HBD 3, PSA 94.83, QED 0.81
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21
InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 258.28, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): COc1ccc(SC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: VMHDKWINYYKMJC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.42, ALogP 4.53, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): Cc1ccccc1-c1c(C(=O)N(C)Cc2ccccc2Cl)n(C)c(=O)c2ccccc12
InChIKey: RAVSIXKQUPRXPP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.94, ALogP 5.44, HBA 3, HBD 0, PSA 42.31, QED 0.43
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)c3ccccc3)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: LAESXWUMPTUOHI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 665.75, ALogP 6.56, HBA 5, HBD 2, PSA 119.13, QED 0.14
Compound (SMILES): O=S(=O)(c1cccs1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: XFUFLHWCWMCAGA-WUFINQPMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.75, ALogP 5.89, HBA 4, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc2c1
InChIKey: WOXDRIMKYIYZMA-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.41, ALogP 1.71, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: NAKRAMMWBIGPGH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 641.61, ALogP 5.73, HBA 6, HBD 2, PSA 126.78, QED 0.25
Compound (SMILES): c1ccc(CN2CCC(n3cccc3)CC2)cc1
InChIKey: UPRFZLANTXURKF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from bovine striatal membrane Dopamine receptor D1
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 240.35, ALogP 3.33, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CN1CCN(CCCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NMLMUNQQEDDASM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.45, ALogP 4.13, HBA 7, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): CCCCOC(=O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: MGOATCKLHJYNFG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.47, ALogP 4.2, HBA 6, HBD 2, PSA 83.83, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(O)c1
InChIKey: GTHAQKPCTZWSIV-VXLYETTFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.32, ALogP 2.72, HBA 5, HBD 4, PSA 102.15, QED 0.34
Compound (SMILES): Nc1cc(C(=O)N/N=C/c2ccc(O)c3ccccc23)ccc1O
InChIKey: PDNCSGRFNIBUMJ-KEBDBYFISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.34, ALogP 2.6, HBA 5, HBD 4, PSA 107.94, QED 0.26
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-FDARSICLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)OC(C)(C)C
InChIKey: DRQXKGKHOSMCBP-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 604.61, ALogP 2.75, HBA 10, HBD 5, PSA 207.02, QED 0.15
Compound (SMILES): CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: YMFKPQJFMJWDRV-YANBTOMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 673.72, ALogP 3.12, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC
InChIKey: ODBWMWPTKWDFGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 455.51, ALogP 3.9, HBA 7, HBD 0, PSA 102.22, QED 0.21
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC(=O)NC)c1
InChIKey: WLLAZGPHIJSNGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 468.51, ALogP 3.6, HBA 7, HBD 1, PSA 122.09, QED 0.23
Compound (SMILES): CCN(CCCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: WRSCNTXTGKDBKY-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.5, ALogP 4.42, HBA 4, HBD 1, PSA 75.48, QED 0.25
Compound (SMILES): COC(=O)C(CP(=O)(O)O)NC(=O)c1ccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)OC)cc4n3C)nc2c1
InChIKey: JEEOSKSHTOPGLW-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 716.48, ALogP 0.49, HBA 11, HBD 7, PSA 272.36, QED 0.08
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(CC(C(=O)O)c2ccccc2)C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: SANMLOZPJODERW-GEVKEYJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 721.76, ALogP 3.88, HBA 10, HBD 5, PSA 218.1, QED 0.08
Compound (SMILES): CCC(CC(=O)O)N(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1
InChIKey: FSLOOOOENSTQRF-YANBTOMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 673.72, ALogP 3.26, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): Cc1csc2nc(Cc3cccc(NC(=O)c4cccc(NO)c4)c3)oc(=O)c12
InChIKey: BMRGNVVGPKSZGN-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.45, ALogP 4.2, HBA 7, HBD 3, PSA 104.46, QED 0.43
Compound (SMILES): Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: UQQBDSFNEOSSDH-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.38, ALogP 1.4, HBA 6, HBD 5, PSA 170.43, QED 0.26
Compound (SMILES): CCN(CC)CCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: DHTNVMBSGAPRGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.38, ALogP 5.05, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1
InChIKey: PMRSYWYJQVXLOI-YBFXNURJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): COc1cccc(C(=O)N/N=C/c2ccc(OC)c3ccccc23)c1
InChIKey: GPTWBGSJEYYONT-FYJGNVAPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.62, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CN1CCN(CCCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: IARQDYQVYMTLQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.46, ALogP 4.74, HBA 6, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): CN1CCN(CCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: LXTVIIYXNZBKDS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 474.44, ALogP 4.35, HBA 6, HBD 1, PSA 53.4, QED 0.52
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CC1CCCCC1
InChIKey: BFWRMABENNLHFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.51, ALogP 4.26, HBA 5, HBD 0, PSA 83.76, QED 0.25
Compound (SMILES): COc1ccccc1SC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: KWNUDZJNPZTGRH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.42, ALogP 4.53, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): O=C1c2c(O)cccc2C(Sc2ccccc2)c2cccc(O)c21
InChIKey: XZHKFWSUJHGOSH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.4, ALogP 4.52, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C1c2c(O)cccc2C(SCCCS)c2cccc(O)c21
InChIKey: SRPCRKJYQXVFBH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.45, ALogP 3.78, HBA 5, HBD 3, PSA 57.53, QED 0.59
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(/C=C/c3ccccc3)cc2)ccc1O
InChIKey: JEDZASCBCHAJIB-BWDZSQRCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 4.34, HBA 4, HBD 2, PSA 70.92, QED 0.38