lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: BBYKXKUKIDZJQS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 405.99, ALogP 4.77, HBA 4, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): N#CC(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: AXICZPDGGKLLHF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 386.95, ALogP 4.65, HBA 4, HBD 0, PSA 36.26, QED 0.77
Compound (SMILES): ClCC(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: LRBPXNPMLVTUDC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 410.41, ALogP 5.36, HBA 3, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CN(C)C(=O)C(CN1CCC2(CC1)OCCc1cc(F)sc12)Cn1cccn1.O=C(O)C(O)C(O)C(=O)O
InChIKey: BVIHZGZDOAQABS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.248 nM (pChEMBL 9.609999656677246)
Descriptors: MW 406.53, ALogP 2.35, HBA 6, HBD 0, PSA 50.6, QED 0.76
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: GBQBCAWPXMRGMT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 467.46, ALogP 4.87, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CNC(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12
InChIKey: FTPLJMMOPRSQHD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 453.44, ALogP 4.52, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): NC(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12
InChIKey: FLRKYWWRAFSSHA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.0373 nM (pChEMBL 10.430000305175781)
Descriptors: MW 439.41, ALogP 4.26, HBA 4, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: IAJRQPVDELSPGT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 451.01, ALogP 4.35, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CNC(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12
InChIKey: OKARYGQEKFKXKG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 436.98, ALogP 4.01, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: RUKSKNXOEXKBPC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 451.01, ALogP 4.35, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CNC(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: BFXFATDFGYSQHY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.0902 nM (pChEMBL 10.039999961853027)
Descriptors: MW 436.98, ALogP 4.01, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: QZQYLBAKQQZEPK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.396 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.55, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: OQBZXQKRSGAFQD-FERBBOLQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 434.55, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CN(C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12)C1CC1
InChIKey: DLSGITVPPHJBFA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.0672 nM (pChEMBL 10.170000076293945)
Descriptors: MW 460.59, ALogP 4.37, HBA 4, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CN(C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12)C1CC1
InChIKey: LHMCMEBSYXPUMT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 477.05, ALogP 4.88, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)n[nH]1
InChIKey: UOHJGIQDKUHCQV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.25, ALogP 3.06, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1
InChIKey: SPTHKMNQJXEORK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.17, ALogP 2.61, HBA 5, HBD 3, PSA 78.52, QED 0.74
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: ITMSGQSFXHYWNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.21, ALogP 2.92, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(C)(C)C)no3)ncc2Br)n[nH]1
InChIKey: XKPXDWQAHHLAML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.29, ALogP 3.91, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: GRMVXENVVBTWDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.29, ALogP 3.19, HBA 8, HBD 3, PSA 113.78, QED 0.45
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: IMXLKPSPRSVIRB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.26, ALogP 3.57, HBA 7, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: BUSNTKOLFQPMBH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 454.33, ALogP 4.4, HBA 7, HBD 3, PSA 104.55, QED 0.36
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: TUBODGMMPFXPHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 319.76, ALogP 2.81, HBA 7, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1
InChIKey: TWJNKGRJIMBKFD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.31, ALogP 2.16, HBA 7, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): COCCCc1cc(Nc2ccnc(NCc3cc(C)no3)n2)n[nH]1
InChIKey: QSABFBQRTHXLQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.39, ALogP 2.43, HBA 8, HBD 3, PSA 113.78, QED 0.51
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: ZWCOUICPAQBKJI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.44, ALogP 3.64, HBA 7, HBD 3, PSA 104.55, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1
InChIKey: IFEWWVRHRCICRB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.22, ALogP 3.02, HBA 6, HBD 3, PSA 91.41, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(NCCCc3c[nH]nc3C)ncc2Br)n[nH]1
InChIKey: IBHYYPHHAZTAFQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.28, ALogP 3.09, HBA 6, HBD 4, PSA 107.2, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCCc3ccco3)ncc2Br)n[nH]1
InChIKey: WCEVHFFJWJXDEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.22, ALogP 3.26, HBA 6, HBD 3, PSA 91.66, QED 0.62
Compound (SMILES): Cc1cnc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)cn1
InChIKey: SRUVCUHDFMECCJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.23, ALogP 2.72, HBA 7, HBD 3, PSA 104.3, QED 0.63
Compound (SMILES): Cc1cc(CCNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: VRRTYIHFHYFVTA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.23, ALogP 2.97, HBA 7, HBD 3, PSA 104.55, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(NCc3ncccc3C)ncc2Br)n[nH]1
InChIKey: RPXBCSPUWUZWJR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.25, ALogP 3.33, HBA 6, HBD 3, PSA 91.41, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(=O)N4CCCC4)no3)ncc2Br)n[nH]1
InChIKey: LLOWDDRQFFYWBN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.3, ALogP 2.85, HBA 8, HBD 3, PSA 124.86, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccnc(NCc3cc(C4CC4)no3)n2)n[nH]1
InChIKey: KRVGQLWKOWWNIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.35, ALogP 2.73, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2ccnc(NCc3cc(C(N)=O)no3)n2)n[nH]1
InChIKey: KOEAXAVGCYUVNR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.31, ALogP 0.95, HBA 8, HBD 4, PSA 147.64, QED 0.53
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(CO)[nH]n3)n2)on1
InChIKey: QBUIUFWFHZYWJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.31, ALogP 1.34, HBA 8, HBD 4, PSA 124.78, QED 0.54
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1
InChIKey: CNWJZVFJMFMGFH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.25, ALogP 3.28, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): CCc1cc(Nc2nc(NCc3cc(-c4ccccn4)no3)ncc2Br)n[nH]1
InChIKey: OCTJJTONFVZCDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.29, ALogP 3.93, HBA 8, HBD 3, PSA 117.44, QED 0.4
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cccnc3)ncc2Br)n[nH]1
InChIKey: NJQNOQPUEHWZEG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.27, ALogP 3.67, HBA 6, HBD 3, PSA 91.41, QED 0.57
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(CCn3ccnn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: ODGHKSAYBCGURW-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 581.04, ALogP 3.19, HBA 12, HBD 0, PSA 134.14, QED 0.27
Compound (SMILES): C#CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: KWWDLTPCZUCRMW-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 524.97, ALogP 2.92, HBA 10, HBD 0, PSA 116.32, QED 0.32
Compound (SMILES): Cn1cc(C#N)nc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: HDYWIJLOZYIISS-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.02, ALogP 3.7, HBA 10, HBD 0, PSA 116.32, QED 0.31
Compound (SMILES): CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: GYLHDFPDIAGLGQ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.98, ALogP 3.31, HBA 10, HBD 0, PSA 116.32, QED 0.34
Compound (SMILES): C=CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: BDAPWZWKTLLUHO-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.99, ALogP 3.48, HBA 10, HBD 0, PSA 116.32, QED 0.3
Compound (SMILES): Cn1cc(C#N)nc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: BDMFWQWNBZGHTH-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.99, ALogP 3.63, HBA 10, HBD 0, PSA 116.32, QED 0.33
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3cccc4ccccc34)nc21
InChIKey: QJBUEINIMXZUED-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.52, ALogP 3.15, HBA 8, HBD 0, PSA 79.64, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: DBHPWAUUHYNUMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.68, ALogP 3.77, HBA 6, HBD 1, PSA 122.1, QED 0.68
Compound (SMILES): N#Cc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: YECHOSRSUGXSNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 319.66, ALogP 3.82, HBA 6, HBD 0, PSA 119.3, QED 0.62
Compound (SMILES): COc1ccc(Oc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: IPZJMCGPCSSZJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.67, ALogP 3.44, HBA 5, HBD 0, PSA 74.49, QED 0.49
Compound (SMILES): CCc1cc2c(cc1CC)CC(NCC(O)c1c(C)cc(O)c3[nH]c(=O)ccc13)C2
InChIKey: IAYCRMOPCKGMOQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.53, ALogP 3.46, HBA 4, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)c(C)cc13)C2
InChIKey: LNWINKMRDGCDER-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.53, ALogP 3.46, HBA 4, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3c1CCC(=O)N3)C2
InChIKey: CEVVMMPBOCCERE-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.52, ALogP 3.19, HBA 4, HBD 4, PSA 81.59, QED 0.57
Compound (SMILES): CCc1cc2c(cc1CC)CC(NCCc1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: ZQWNZUAMWNPQGR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.5, ALogP 3.66, HBA 3, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): CCCCc1ccc2c(c1)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: XMDAQMWILNVNIT-YSYXNDDBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 392.5, ALogP 3.37, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): Cc1c(C)c(C)c2c(c1C)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: MXMBWPWORLTOSF-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 392.5, ALogP 3.26, HBA 4, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): CCc1cc2c(cc1CC)CC(C)(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: SXHDWOIPFGGJDK-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 406.53, ALogP 3.54, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CCC1=C(CC)CC2=C(C1)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: DRKGNLYJPTXVHV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.52, ALogP 4.23, HBA 4, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): Cc1ccc(OCC(=O)NCCC(=O)NO)cc1
InChIKey: HSKZFIMWHNSGPH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorometric assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 252.27, ALogP 0.39, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): Cc1ccc(CCC(=O)NCCC(=O)NO)cc1
InChIKey: QNZKOKIFYCKUJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorometric assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 250.3, ALogP 0.94, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCC(=O)NO)cc1
InChIKey: DXGQPFXUZNFTAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorometric assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.31, ALogP 0.31, HBA 4, HBD 3, PSA 81.67, QED 0.51
Compound (SMILES): O=C(CCNC(=O)Cc1ccc([N+](=O)[O-])cc1)NO
InChIKey: GMCWAEVBSXVXFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorometric assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 267.24, ALogP 0.15, HBA 5, HBD 3, PSA 121.57, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC(=O)NO
InChIKey: WAPZFPZIESDQCV-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorometric assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 234.25, ALogP 0.71, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIKey: RJNLRWBBEUXTKZ-NOXFTYBFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 596.74, ALogP 5.31, HBA 6, HBD 2, PSA 95.16, QED 0.33
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc1
InChIKey: YVZUXTCONMLFMR-YYDVJCTNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 596.74, ALogP 5.31, HBA 6, HBD 2, PSA 95.16, QED 0.33
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: MGFMKXDGFJBKMH-JQVVWYNYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550.65, ALogP 4.59, HBA 5, HBD 2, PSA 95.16, QED 0.43
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](CS(=O)(=O)c2ccc(Br)cc2)C1
InChIKey: PNNURZBAOYBVQO-KPLVRAHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 629.54, ALogP 5.35, HBA 5, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): Cc1cccc(-c2nc(NCc3cc(Cl)cc(Cl)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: IQOTVGHBBHOBKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.39, ALogP 6.14, HBA 7, HBD 1, PSA 68, QED 0.34
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(C)c3C)sc2-c2ccc3ncnn3c2)n1
InChIKey: VMAJWCRBVRIZQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.55, ALogP 5.45, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): Cc1cc(C)cc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1
InChIKey: IXHWEVQIYXKCCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.55, ALogP 5.45, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1OC
InChIKey: VVEMGKLSOKWLEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.55, ALogP 4.85, HBA 9, HBD 1, PSA 86.46, QED 0.37
Compound (SMILES): COc1ccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc1OC
InChIKey: NPKLXIBDXVXQBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.55, ALogP 4.85, HBA 9, HBD 1, PSA 86.46, QED 0.37
Compound (SMILES): COc1cc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc(OC)c1
InChIKey: ZMUWOLHXXFLWAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.55, ALogP 4.85, HBA 9, HBD 1, PSA 86.46, QED 0.37
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(C(N)=O)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: RWKUOBJGDXCOKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.52, ALogP 3.93, HBA 8, HBD 2, PSA 111.09, QED 0.41
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(C(N)=O)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: UNKRRNQGTJWRNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 3.93, HBA 8, HBD 2, PSA 111.09, QED 0.41
Compound (SMILES): Cc1cccc(-c2sc(NCc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: NWKVJLWADKJMIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.5, ALogP 4.84, HBA 7, HBD 1, PSA 68, QED 0.46
Compound (SMILES): Cc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: YVNIRHOSELPYAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 4.71, HBA 8, HBD 1, PSA 91.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: HIFGZZBMONHQCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 3.93, HBA 8, HBD 2, PSA 111.09, QED 0.41
Compound (SMILES): Cc1cccc(-c2sc(NCc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: REHNTCRUPYALSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.97, HBA 7, HBD 1, PSA 68, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cc2ccccc2oc1=O
InChIKey: OADHUMKVIIISRJ-RVDMUPIBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cc(=O)oc2ccccc12
InChIKey: VFKKLGOFTSYJCN-RVDMUPIBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cccc2oc(=O)ccc12
InChIKey: KRYXJBRXTZUNQA-NTCAYCPXSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2oc(=O)ccc2c1
InChIKey: ASOZJNAYLSJYEJ-RVDMUPIBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cccc2ccc(=O)oc12
InChIKey: FEBYMJQGTOFZFS-NTCAYCPXSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cccc2oc(=O)ccc12
InChIKey: JFTLBRRSHJBOHA-QZAMUAOBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2oc(=O)ccc2c1
InChIKey: JAASWVRGXJPPHR-WOWYBKFKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cccc2ccc(=O)oc12
InChIKey: PBXGBTJEFPNUPA-QZAMUAOBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccccc1
InChIKey: LDMMRIXEDGHAPS-YEFHWUCQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.47, ALogP 6.48, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: FAZAYQVTJIKDEM-IQSUIFCESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I][D-Trp6]GnRH1 from GnRH receptor expressed in human prostate cancer membrane by gamma counting
Measurement: IC50 = 16.51 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1836
Compound (SMILES): CC(C)c1cc(Nc2nc(NCc3cccnc3)ncc2Br)n[nH]1
InChIKey: JNSMYVIVQDWCFM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.27, ALogP 3.84, HBA 6, HBD 3, PSA 91.41, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2ccnc(NCc3cc(C4CC4)no3)n2)n[nH]1
InChIKey: WSNDHEGGDQJEPA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.43, ALogP 3, HBA 8, HBD 3, PSA 113.78, QED 0.47
Compound (SMILES): COCCCc1cc(Nc2ccnc(NCc3cc(C(N)=O)no3)n2)n[nH]1
InChIKey: ALJUSBALYODRPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 372.39, ALogP 1.22, HBA 9, HBD 4, PSA 156.87, QED 0.38
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1
InChIKey: OGJAKSRIKBDGTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.5, ALogP 3.75, HBA 8, HBD 3, PSA 109.87, QED 0.35
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1
InChIKey: XXRQVZDYLNBSMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobility shift assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): Cc1c(/N=C/c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: JVBNUGGDDDTNSS-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.8, ALogP 3.89, HBA 4, HBD 0, PSA 39.29, QED 0.67
Compound (SMILES): Cc1c(/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: GBERRIHAQVAYBH-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 307.35, ALogP 2.94, HBA 5, HBD 1, PSA 59.52, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O
InChIKey: ZMYAPXMDMKEKHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(COc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: PNBDKQGFYNGWPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(COc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: HERBMOIYZSSPJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(COc3cccc(F)c3)n2C)n(C)c1=O
InChIKey: ZVEAXKRWYOFYHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(COc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: UCLXUGXHXULTIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.31, ALogP 1.57, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): Cc1cccc(OCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: KJEMCSSOYMYLRT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.35, ALogP 0.86, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): COc1cccc(OCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: OIVLVHRRSGXVHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 330.34, ALogP 0.56, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: OTUXALWAARIWGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: DQHYNJVVLXUJOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: XKYBJTZRSMYEDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3ccccc3)n2C)n(C)c1=O
InChIKey: YVPZIZHNADXQNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.39, ALogP 1.26, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: BVEMZOOYABZZGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: IDHVADDUKGCQIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.28, ALogP 2.03, HBA 7, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3cccc(F)c3)n2C)n(C)c1=O
InChIKey: JRHPTDCNHORYQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.38, ALogP 1.4, HBA 7, HBD 0, PSA 61.82, QED 0.68