lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1
InChIKey: NQJAMQWCJPPKIO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 437.68, ALogP 6.36, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)O)s2)cc1
InChIKey: SUNRTAGYXNHFIQ-UHFFFAOYSA-N
Target: Insulin receptor substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35568
Assay: Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.66, ALogP 5.43, HBA 6, HBD 2, PSA 109.25, QED 0.32
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1
InChIKey: AXOLRCIOEXAHNJ-UHFFFAOYSA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.71, ALogP 5.91, HBA 7, HBD 1, PSA 98.25, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C(=O)OCC)s2)cc1
InChIKey: XQAPZSCMYFOATG-UHFFFAOYSA-N
Target: Insulin receptor substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35568
Assay: Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.68, ALogP 5.98, HBA 7, HBD 1, PSA 98.25, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FLHFDHASGBHRBU-UHFFFAOYSA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 488.7, ALogP 4.45, HBA 7, HBD 2, PSA 132.11, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)C[C@H]1O)OC
InChIKey: GJZGRYXGQBWBEB-AVMFAVRISA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 584.73, ALogP 4.63, HBA 9, HBD 5, PSA 155.14, QED 0.08
Compound (SMILES): COc1cc2c(c(O)c1C)C(=O)CC(c1ccccc1)O2
InChIKey: MJPLGHSVCRZIQU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 284.31, ALogP 3.42, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): COc1cc(OC)c2c(c1C)OC(c1ccccc1)CC2=O
InChIKey: RIEGMKITKZWJHR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.34, ALogP 3.72, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1C
InChIKey: LDGCKWYSZUGWHS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COC1=C(OC)[C@]2(OC)c3c(OC)c(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](O)C[C@H](c1ccccc1)O4
InChIKey: CAPJLGPKGOVWIU-YIYLECCTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 614.65, ALogP 5.37, HBA 10, HBD 1, PSA 111.14, QED 0.37
Compound (SMILES): COC1=C(OC)[C@]2(OC)c3c(OC)c(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4
InChIKey: AOIFTQSYQCTSIR-ZWXIBEELSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 628.67, ALogP 6.02, HBA 10, HBD 0, PSA 100.14, QED 0.29
Compound (SMILES): COc1c2c(c3c(c1OC)[C@@]1(OC)C4=C(C(=O)[C@H](OC)[C@@]1(OC)O3)[C@H](OC)C[C@@H](c1ccccc1)O4)[C@H](O)C[C@@H](c1ccccc1)O2
InChIKey: XIIREHQYOZVJHT-BYJBFDSNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 646.69, ALogP 4.87, HBA 11, HBD 1, PSA 120.37, QED 0.36
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2)c1O
InChIKey: LNMLSTKZEMYYHR-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.16, ALogP 3.75, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1O
InChIKey: YMNXSYYXRNDTQM-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.61, ALogP 4.4, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2F)c1O
InChIKey: FDWILVGSVZPDAZ-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 365.15, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2)c1O
InChIKey: HVTFWVLLKOKUPD-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.61, ALogP 4.4, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIKey: IJHQQPXOILOVAP-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 381.61, ALogP 4.4, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Br)cc2)c1O
InChIKey: NLSDWOOWOBCRKL-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.06, ALogP 4.51, HBA 3, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(I)cc2)c1O
InChIKey: XBBGUPFPQVKWMP-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 473.06, ALogP 4.35, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: RUVUCLFDCSPDPZ-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: CFYFEWJALFHPBL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c1OC
InChIKey: JOIPWDYKSYMZGM-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 407.22, ALogP 3.77, HBA 5, HBD 2, PSA 93.06, QED 0.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LJABAIOSDNQOHO-FBOVWTABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LJABAIOSDNQOHO-AGOVHYEISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N2C[C@@H](Cc3ccccc3)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LDYAQMAQKPCOKX-JRSPOBCWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEIBXMZRLHAMLO-LANMVBEMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1506.74
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSCC(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@H](CCCNC(=N)N)NC1=O
InChIKey: DPRUDGOHUWTPRM-KELWCDABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 814.97, ALogP -0.43, HBA 9, HBD 10, PSA 286.17, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N2C[C@@H](Cc3ccccc3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LDYAQMAQKPCOKX-KAILQHMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-CNEXOMJLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-FHILOCCJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1635.93
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/c2ccc(CNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: HOIXQCWFLSNDGX-LDXYLVKNSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of cyclosporin binding to Cyp40 by fluorescence polarization competition assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 1652.05
Compound (SMILES): O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 0.97, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4cc(Br)ccc43)[C@@H](C)C2)CC1
InChIKey: QMJHLHFALIYCPJ-VEXWJQHLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.52, ALogP 4.54, HBA 5, HBD 0, PSA 52.57, QED 0.59
Compound (SMILES): CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Activation of CCR5 in human PBMC cells
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 559.68, ALogP 4.82, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-RKQHYHRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: DRXYRGZBQBAOCU-XJWTZCLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 483.49, ALogP -0.15, HBA 12, HBD 1, PSA 183.82, QED 0.3
Compound (SMILES): CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: GBYHMYCPXLFBCT-ZNJPAIRDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.6, ALogP 1.41, HBA 12, HBD 1, PSA 183.82, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-MBJXGIAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-PEBLQZBPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZNSYRLPWDFUNDX-PCIRLDFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 715.64, ALogP -2.17, HBA 20, HBD 1, PSA 281.18, QED 0.16
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JMWXVVGVHXWFKB-LBELIVKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.37, ALogP -1.63, HBA 11, HBD 1, PSA 166.75, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-GASJEMHNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: PHTDYYFDBIUKPL-SVZMEOIVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-QTVWNMPRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HVJNDQGZUPKSQO-QUYVBRFLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.38, ALogP -6.17, HBA 13, HBD 8, PSA 238.69, QED 0.2
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KMOHNHAMLMMLSK-ZFYZTMLRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 273.26, ALogP -3.34, HBA 8, HBD 4, PSA 148.54, QED 0.42
Compound (SMILES): O=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CXTMBWBHTXAOFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibition of mGluR2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.49, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: VQABXXYIDMPKKB-DDHOLCJHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells by cyclic AMP functional assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 0.92, HBA 8, HBD 3, PSA 110.08, QED 0.57
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: UONIWMUCKYCQKH-GXDOZBQNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as induction of cAMP production after 30 mins by immunoassay
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 335.43, ALogP 1.58, HBA 8, HBD 3, PSA 110.08, QED 0.71
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: JUCWZKDTWSKUAW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant using PGC-1alpha as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)c(CN)c(C)n1
InChIKey: MPDLLXPMFBZBOA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Competitive inhibition of human recombinant DPP4 by Lineweaver-Burk plot analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.21, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 256.3, ALogP 3.28, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RJIGUHHUXAXYRM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: XSJPYCVLPLDEIV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: MGJFEYSWQNHPIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: BWNUDKFBKGPSBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: UYOFBWPHHSPSSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: GOWIOGNRWWZDKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 assessed as stimulation of calcium mobilization
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.44, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: ADLYBSSJKFIGDM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SWGXYEDZLLHJJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.55, ALogP 6.65, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UEKVYQRCICRDNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.54, ALogP 6.79, HBA 4, HBD 0, PSA 31.23, QED 0.32
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Br)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NWQVIYMBFIYAIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.45, ALogP 7.41, HBA 4, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3c(Cl)cccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IQVNZSWHYXIDAB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RPJPZDVUUKWPGT-FOIHOXPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to human cyclophilin B by surface plasmon resonance method
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1202.63
Compound (SMILES): O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: ZFLBHPZBJRWSJR-UHFFFAOYSA-N
Target: Glutathione S-transferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8ILQ7
Assay: Inhibition of Plasmodium falciparum glutathione S-transferase
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.19, ALogP 1.02, HBA 9, HBD 5, PSA 161.57, QED 0.18
Compound (SMILES): O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)c(O)c1c4c23
InChIKey: JKULOEQBHREGAP-UHFFFAOYSA-N
Target: Glutathione S-transferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8ILQ7
Assay: Inhibition of Plasmodium falciparum glutathione S-transferase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 334.19, ALogP 0.72, HBA 10, HBD 6, PSA 181.8, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: NIPBFFNWSFCRBD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 371.4, ALogP 5.05, HBA 5, HBD 2, PSA 88.29, QED 0.38
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12
InChIKey: WHPVVFZPXKODBB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIKey: DENCCOZMOOLBIS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: The following example describes an assay that measured the ability of compounds to inhibit the binding of p53 to MDM2 using the AlphaScreen assay technology (PerkinElmer). The following protocol is an adaptation of the method described by H. R. Lawrence et al. (Bioorg. Med. Chem. Lett. 19 (2009) 3756-3759). Recombinant, truncated, human, N-terminal GST-MDM2 (aa 1-150) was obtained from GeneScript. Wild-type, full length human N-terminal 6-his p53 was purchased from SignalChem.Resulting in a final reaction volume of 24 μl PBS, 0.1% Tween-20, and 10% glycerol, 30 ng of MDM2 was added, followed by the addition of 10 of compound diluted in 100% DMSO that provided a final DMSO concentration of 4%. 30 ng of p53 was then added, mixed, and incubated at room temperature for 1 hour. Glutathione donor beads and Nickel acceptor beads (0.5 μg each; PerkinElmer) were added under subdued lighting conditions to a final reaction volume of 30 μl/well in a 96 well, ½ volume Proxima plate.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: WORXHPZHYHJBAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.99, ALogP 7.44, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIKey: LCRRHVAUJKMFPH-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.09, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: GAAPUAMCTXWBPL-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: NDMODESSMWGHBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.22, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JTOBXLVKTKGLSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.19, ALogP 4.15, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: MSRLFKAAHSYYJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 286.25, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZXAIYPYVRUXIRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 314.3, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2(CN3CCCC3)CCCCC2)cc1Cl
InChIKey: YWOVEHIRDVATGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 312.28, ALogP 5.29, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): NCC1(c2cccc3ccccc23)CCCCC1
InChIKey: XWHBDOLRNWCIGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2cccc3ccccc23)CCCCC1
InChIKey: WQBHQWJJWWMKPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2cccc3ccccc23)CCCCC1
InChIKey: UTQLEVQLADDVHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SAARGPSTPXUSIL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCNCC1
InChIKey: AGZCCVMWUZINGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepin from Wistar rat cortex muscarinic M1 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 296.37, ALogP 3.65, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08