lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)c(F)c3)cc21
InChIKey: USWVKEQZSLKHTA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)c(F)c3)ccc21
InChIKey: SZWPVMQKXNYKOT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)cc21
InChIKey: PJEAVYVLAUECEQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: QLNHOCKNFPMCPS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)ccc21
InChIKey: CEXWPOUPGDRFOT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc6ccccc6cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ONUNEGDGDVVGMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.57, ALogP 3.72, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc([N+](=O)[O-])ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UGXUMUCIAPNGRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 507.51, ALogP 2.47, HBA 11, HBD 2, PSA 171.55, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VMGLDEBIBHDXQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.51, ALogP 2.56, HBA 9, HBD 2, PSA 128.41, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ROBJWIQRQGBAFC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.5, ALogP 2.7, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: CFBQPTSLYXMALX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.96, ALogP 3.22, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: BYJMNXISKBEGMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.54, ALogP 2.57, HBA 10, HBD 2, PSA 137.64, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: DOKHKQAPSVBYBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.41, ALogP 3.32, HBA 9, HBD 2, PSA 128.41, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VTNFCZODLYWAOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 530.51, ALogP 3.58, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: XLZPLKDYAYMHNY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)OCC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RGFBJSPEJIIMNV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.58, ALogP 2.74, HBA 11, HBD 2, PSA 154.71, QED 0.26
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)O)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ZACICKPVHVNXJX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.52, ALogP 2.26, HBA 10, HBD 3, PSA 165.71, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C)cccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RHKYMFDJXMOSJT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: WKXKCXMIZAUYBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 564.96, ALogP 4.23, HBA 9, HBD 2, PSA 128.41, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RSOSRONOSYJDHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 598.51, ALogP 4.6, HBA 9, HBD 2, PSA 128.41, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RIEYPMKWQZWMSS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.95, ALogP 3.35, HBA 9, HBD 2, PSA 128.41, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)c(C)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UHQMCVOXCIEAFP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.57, ALogP 3.18, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc(=O)c5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: MKTURYJRZQGYAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.52, ALogP 1.92, HBA 10, HBD 2, PSA 145.48, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ncncc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: QXSSAXJZEFGCLX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP 1.35, HBA 11, HBD 2, PSA 154.19, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4noc(-c5cccc(OC)c5)n4)nn3C)nc2n(CCC)c1=O
InChIKey: OQXWNCXKKYHQJW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.55, ALogP 2.74, HBA 12, HBD 1, PSA 147.88, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: BFWGUIMAVHGBDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.47, ALogP 2.82, HBA 9, HBD 2, PSA 136.62, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: GKBPCBTUPPBPDV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 483.92, ALogP 3.47, HBA 9, HBD 2, PSA 136.62, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: PZXWNFHYCQSQAL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 528.37, ALogP 3.58, HBA 9, HBD 2, PSA 136.62, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: MNIHHYOLPVXGES-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 517.47, ALogP 3.84, HBA 9, HBD 2, PSA 136.62, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: USFUXWNLUXTWDF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.5, ALogP 2.83, HBA 10, HBD 2, PSA 145.85, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: KZZQMKPCBPMZPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 501.91, ALogP 3.61, HBA 9, HBD 2, PSA 136.62, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: QCNVCRXSWYLHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 551.91, ALogP 4.49, HBA 9, HBD 2, PSA 136.62, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: CGEMHBASDGRUSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 585.47, ALogP 4.85, HBA 9, HBD 2, PSA 136.62, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)nc2n(CCC)c1=O
InChIKey: QBKBEKACNQYKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.36, ALogP 0.4, HBA 7, HBD 2, PSA 110.47, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)cc2n(CCC)c1=O
InChIKey: XTPGQKWWIMCPGM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 331.38, ALogP 1.01, HBA 6, HBD 2, PSA 97.58, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)cc2n(CCC)c1=O
InChIKey: DSNWPXFUFSXEPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 461.53, ALogP 3.17, HBA 8, HBD 2, PSA 115.52, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)cc2n(CCC)c1=O
InChIKey: NZLUWVFBFQTKLH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 482.52, ALogP 2.87, HBA 8, HBD 2, PSA 115.94, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)cc2n(CCC)c1=O
InChIKey: LIDSLGCUDZIDST-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.54, ALogP 2.46, HBA 10, HBD 2, PSA 134.4, QED 0.35
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCOCC1)CC2)c1cccs1
InChIKey: ALFFEMXVJSGMTD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.45, ALogP 3.73, HBA 4, HBD 2, PSA 48.35, QED 0.67
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCSCC1)CC2)c1cccs1
InChIKey: HZFUGRVPOVKIMY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.52, ALogP 4.44, HBA 4, HBD 2, PSA 39.12, QED 0.64
Compound (SMILES): N=C(Nc1ccc2c(c1)N(CCN1CC[C@@H](O)C1)CC2)c1cccs1
InChIKey: AVKIYLJMBVXUEY-MRXNPFEDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.5, ALogP 2.61, HBA 5, HBD 3, PSA 62.59, QED 0.57
Compound (SMILES): N=C(Nc1ccc2c(c1)N(CCNCCO)CC2)c1cccs1
InChIKey: MLBSLQLSQSSWSF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.46, ALogP 2.13, HBA 5, HBD 4, PSA 71.38, QED 0.36
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCNC1)CC2)c1cccs1
InChIKey: KLHSRXULOAKIFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.44, ALogP 2.91, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCNCC1)CC2)c1cccs1
InChIKey: UPJPJWIIGRLJBK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 by calcium flux assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: LGTURXDQKJRHSF-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 25902.3 nM (pChEMBL 4.590000152587891)
Descriptors: MW 385.38, ALogP 3.86, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIKey: MEPDJWRMAAUPBM-VGUPLNMOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human HT-29 cells assessed as inhibition of ERK phosphorylation by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 647.44, ALogP 3.57, HBA 6, HBD 4, PSA 128.2, QED 0.2
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)OC
InChIKey: QSCWCVPGABUFIS-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 202.26, ALogP -0.99, HBA 4, HBD 4, PSA 100.23, QED 0.2
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(Oc1ccccc1Cl)C1=NCCN1
InChIKey: ARHDCTCZSSOSFG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 224.69, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): CC(Oc1ccccc1Br)C1=NCCN1
InChIKey: NFGYJBCMYUYKCI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 269.14, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1C(F)(F)F)C1=NCCN1
InChIKey: BFKLSSIIDDEGQB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 258.24, ALogP 2.47, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): C=C(C)c1ccccc1OC(C)C1=NCCN1
InChIKey: HVCWUSZDSFHZDW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 230.31, ALogP 2.49, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CCOc1ccccc1OC(C)C1=NCCN1
InChIKey: DYQQPAOLMYPZKE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 234.3, ALogP 1.85, HBA 4, HBD 1, PSA 42.85, QED 0.85
Compound (SMILES): CC(Oc1ccccc1OC1CC1)C1=NCCN1
InChIKey: OHLOMHGVALXPJP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 246.31, ALogP 2, HBA 4, HBD 1, PSA 42.85, QED 0.86
Compound (SMILES): COc1ccccc1OC(C)C1=NCCN1
InChIKey: SQPFWLZXWYXMCI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): CC(Oc1ccccc1S(C)(=O)=O)C1=NCCN1
InChIKey: BUVSDNNKXQXCRO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 268.34, ALogP 0.86, HBA 5, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): CC(Oc1ccccc1C=O)C1=NCCN1
InChIKey: UQOROHPPKUMVNP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 218.26, ALogP 1.27, HBA 4, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1OC(C)C1=NCCN1
InChIKey: LHYRGWVECGKEOM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 232.28, ALogP 1.66, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)C1=NCCN1
InChIKey: YCFVUTASHGKCKL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.44, ALogP 4.79, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
InChIKey: CDCZTLPFRMEYFM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)C)nc2n1
InChIKey: VYVPDPXTAPGXSK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.33, ALogP 4.32, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C3CC3)nc2n1
InChIKey: TZMPAXWVWBRVRY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.32, ALogP 4.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: RIOPTIZLYYUGNM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 323.73, ALogP 3.94, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: DJWKVIKEQRMJEF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.31, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.68
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: OFUZRRSLIRZBNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: PHPXBFMLYCJALY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.3, ALogP 5.85, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated dopamine reuptake
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCCC(N5CCc6c(cccc6-c6cccnc6)C5)C4)ncn3)[nH]c2cc1Cl
InChIKey: YBSRGQCJZVKVHS-KEASEGHRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 625.61, ALogP 7.09, HBA 7, HBD 1, PSA 77.07, QED 0.22
Compound (SMILES): C[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIKey: MHZCCOSHJBQIHU-LBAUFKAWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.92, ALogP 4.29, HBA 5, HBD 2, PSA 61.28, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C)c1cc(N2CCCC(C(C)(C)O)C2)ncn1
InChIKey: FBTDIZNMTYEIBL-MYJWUSKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.94, ALogP 4.31, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2ccccn12
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His-6 tagged BRD2-RD12 interaction precoupled with biotinylated tetra-acetylated histone H4 expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.27, ALogP 3.2, HBA 3, HBD 0, PSA 34.37, QED 0.64
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)cnc3c2)ccn1
InChIKey: RMPZMQHKGMSUFK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ccc3c2)ccn1
InChIKey: NEHBNDOQIMPXPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 5.82, HBA 5, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: FEGPUMZPRQGWFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 467.52, ALogP 3.51, HBA 8, HBD 0, PSA 107.92, QED 0.64
Compound (SMILES): COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: WPDCHTSXOPUOII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.56, ALogP 2.72, HBA 10, HBD 1, PSA 132.84, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1
InChIKey: RLKMGPCSKXTKNK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)
UniProt: Q9UVX3
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.54, ALogP 0.89, HBA 8, HBD 2, PSA 95.39, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCCC(N3CCNCC3)C2)nc1
InChIKey: DYBVVKGMMMWRHW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)
UniProt: Q9UVX3
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.58, ALogP 1.11, HBA 8, HBD 2, PSA 95.39, QED 0.73
Compound (SMILES): CCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1
InChIKey: AGAPYTXFHCVDOQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)
UniProt: Q9UVX3
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.48, ALogP 5.65, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: DWVJASHDNJMDNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1
InChIKey: AHEOXHOZNNFHHZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.47, ALogP 4.41, HBA 4, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIKey: NJVQKXWXRNOABJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 549.43, ALogP 5.5, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIKey: GHICRWADWFXKES-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 467.58, ALogP 3.56, HBA 8, HBD 1, PSA 105.76, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccncc3)cc2)c1
InChIKey: WJTBCUZNVGPRTM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.53, HBA 3, HBD 3, PSA 83.12, QED 0.61