lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-NCIBGLJCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-JXQUOSBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1C[C@@H]2[C@H](C1)[C@H]2c1nnco1
InChIKey: XIZLMQMPAXXTME-ZJCHSKCTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 444.54, ALogP 2.95, HBA 6, HBD 2, PSA 91.49, QED 0.61
Compound (SMILES): CCc1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)o1
InChIKey: SITVNOYPJIHALW-FMZFGDPQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 472.59, ALogP 3.51, HBA 6, HBD 2, PSA 91.49, QED 0.55
Compound (SMILES): Cn1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)n1
InChIKey: WHNAPNLSRNYPOS-ZJCHSKCTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 458.57, ALogP 2.09, HBA 7, HBD 2, PSA 96.17, QED 0.59
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1ccoc1
InChIKey: CDFMVMDCZRHFPF-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 234.28, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: BMTQTIXCIMFTIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.56, ALogP 5.49, HBA 7, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: BLDRZOKSSGFKEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LKXXVFHPJYDIBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: JOXBOGQPSLSFIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.64, ALogP 3.49, HBA 6, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: KIDWAXFQMIFGTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.67, ALogP 5.07, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIKey: HGUWLKIMYDVIHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.67, ALogP 3.66, HBA 6, HBD 0, PSA 67.67, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC1CC1)C1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: XIPPMBYEJXCYMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 508.66, ALogP 5.44, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1
InChIKey: GGDBGNYGXSSSQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.66, ALogP 4.03, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O
InChIKey: APRUHIYSPZMKAG-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated with substrate for 10 mins followed by protein addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.49, ALogP 5.1, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): COc1c2c(cc3c1C[C@H](c1ccc(O)cc1O)CO3)OC(C)(C)C=C2
InChIKey: FLKVRTIAGSMQLN-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.4, ALogP 4.01, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 2 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 5 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCHTXLUGNXQPOD-KHZPMNTOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human NPY5R expressed in HEC cells by flow cytometric analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 1.68, HBA 5, HBD 7, PSA 183.96, QED 0.09
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 5 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VQHNWOOVOKYJNL-MKLILLOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human SK-N-MC cells
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1
InChIKey: AGZXCSVUZRAJTQ-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed in Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.47, ALogP 3.85, HBA 5, HBD 2, PSA 84.14, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: HSUUGZJTCCXKGS-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.46, ALogP 3.99, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CCNC6)ccc43)n[nH]2)CC1
InChIKey: CXHHBESKHSJGOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 429.48, ALogP 3.72, HBA 7, HBD 3, PSA 109.75, QED 0.46
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-AWEZNQCLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: LGSLBZUSMUWDMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: IFWNPAWLKUVJGK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.41, ALogP 3.77, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1cc2ccccc2s1
InChIKey: NAUSWBWHCCDNIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.41, ALogP 4.49, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: KQYTZJXGFPXBER-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human HeLa-MaTu matched pair cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 592.34, ALogP 3.64, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2ccccc2)c1
InChIKey: ATPBILKKUGKQLK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Uncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analysis
Measurement: Ki = 2440300 nM (pChEMBL 2.609999895095825)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: BFGRTJZGAMDLML-LAJRHNKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with SRC1 assessed as SRC1 recruitment by two-hybrid assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 500.72, ALogP 5.71, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YNNNBSQQVGIBKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): CN(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IZNAFSDUTMZGSF-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild-type FLT3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.57, ALogP 3.59, HBA 8, HBD 1, PSA 102.4, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3cccc(Br)c3)cc12
InChIKey: NNLAJSUPDKVLFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate complex preincubated for 5 mins followed by substrate addition measured over 6 mins by Lineweaver Burk plot analysis
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 439.26, ALogP 4.02, HBA 5, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZSJNSVXJGUNRQ-IZCSWSHDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 460.26 nM (pChEMBL 6.340000152587891)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LNBZIEPFUNOHBK-FDFNWHSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.59, ALogP 4.82, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DBVYDFNFUFJLMD-OILAERQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.57, ALogP 5.1, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NC(C)=O)c1ccccc1
InChIKey: HSRRGOPJZKFMKY-ZCJYOONXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 447.62, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccccc1
InChIKey: MSWKQEUSFJHFAI-YNMFNDETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 406.57, ALogP 4.85, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccc(F)c(F)c1
InChIKey: UFEMXZMKVJURRG-QBGQUKIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 442.55, ALogP 5.13, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccccc1)c1ccccc1
InChIKey: PDBBHFKTVSXHEW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.48, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCc1ccccc1)c1ccccc1
InChIKey: ULYBJDQUZYCJLM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 350.51, ALogP 4.53, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: WUGXJMXVHUVBQK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.22, ALogP 0.4, HBA 8, HBD 2, PSA 107.16, QED 0.66
Compound (SMILES): CC(C)Nc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: JVNIUHAVIAHYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.27, ALogP 1.18, HBA 8, HBD 2, PSA 107.16, QED 0.73
Compound (SMILES): Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: KTRATDJORYAFKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 = 13422 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.34, ALogP 2.11, HBA 8, HBD 2, PSA 107.16, QED 0.76
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: BCJLRYNWJFOABF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.32, ALogP 1.97, HBA 8, HBD 2, PSA 107.16, QED 0.59
Compound (SMILES): CNc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: ZATUCPRBMVYFLY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.34, ALogP 2.46, HBA 8, HBD 3, PSA 122.27, QED 0.52
Compound (SMILES): CC(C)Nc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: UDOOWYNSRLPYAH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.4, ALogP 3.24, HBA 8, HBD 3, PSA 122.27, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: PBXFOUQUQNIFAX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.46, ALogP 4.17, HBA 8, HBD 3, PSA 122.27, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: BKGGNZPNCWNCBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.44, ALogP 4.04, HBA 8, HBD 3, PSA 122.27, QED 0.37
Compound (SMILES): CNc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: HFNKEYSOOSBXSY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.33, ALogP 2.07, HBA 8, HBD 2, PSA 110.24, QED 0.59
Compound (SMILES): CC(C)Nc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: BUASTGDZJIEJAC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.38, ALogP 2.85, HBA 8, HBD 2, PSA 110.24, QED 0.56
Compound (SMILES): O=C(Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: TVJWAQDNHMFKFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.45, ALogP 3.78, HBA 8, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): O=C(Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: WCSVRVISKLMGQV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.43, ALogP 3.64, HBA 8, HBD 2, PSA 110.24, QED 0.44
Compound (SMILES): CNc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: UIJTUNGBZZGOBB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.35, ALogP 2, HBA 8, HBD 2, PSA 110.24, QED 0.57
Compound (SMILES): CC(C)Nc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: DDBNUUGAISIDIP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.41, ALogP 2.78, HBA 8, HBD 2, PSA 110.24, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: FLEMRKBTYOJIRL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 3.71, HBA 8, HBD 2, PSA 110.24, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: XDBHEXCFNGFAMS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 = 7617 nM (pChEMBL 5.119999885559082)
Descriptors: MW 425.45, ALogP 3.57, HBA 8, HBD 2, PSA 110.24, QED 0.41
Compound (SMILES): c1ccc(Oc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: BODOXDQXJDANSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.42, ALogP 4.32, HBA 8, HBD 1, PSA 90.37, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: DIMJKIOOMFMVOO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.4, ALogP 4.18, HBA 8, HBD 1, PSA 90.37, QED 0.47
Compound (SMILES): Fc1ccc(CNc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: OREYFLNDMNRUND-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.39, ALogP 4.32, HBA 8, HBD 1, PSA 90.37, QED 0.45
Compound (SMILES): CNc1nc(NC2CCCCC2)n2nc(-c3ccco3)nc2n1
InChIKey: IGCQNEVNGQSBBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.37, ALogP 2.57, HBA 8, HBD 2, PSA 93.17, QED 0.76
Compound (SMILES): CC(C)Nc1nc(NC2CCCCC2)n2nc(-c3ccco3)nc2n1
InChIKey: GWHGVYPWMAAHQK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.42, ALogP 3.34, HBA 8, HBD 2, PSA 93.17, QED 0.73
Compound (SMILES): c1coc(-c2nc3nc(NC4CCCCC4)nc(NC4CCCCC4)n3n2)c1
InChIKey: VJFXMMSUQDAMEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.48, ALogP 4.27, HBA 8, HBD 2, PSA 93.17, QED 0.68
Compound (SMILES): c1ccc(CNc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: CBMMILLJUHOOQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 4.14, HBA 8, HBD 2, PSA 93.17, QED 0.51
Compound (SMILES): CNc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: NFFSPNMENJFRJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.34, ALogP 2.43, HBA 8, HBD 2, PSA 93.17, QED 0.58
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: JAHXLVSZGUHXNI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.4, ALogP 3.21, HBA 8, HBD 2, PSA 93.17, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: VWEYZPFNBQUCID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 397.44, ALogP 4, HBA 8, HBD 2, PSA 93.17, QED 0.43
Compound (SMILES): CNc1nc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc2n1
InChIKey: MXCUPECTZIYFES-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP 2.57, HBA 8, HBD 2, PSA 93.17, QED 0.58
Compound (SMILES): Fc1ccc(CNc2nc(NC3CCCCC3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: MFDDHVJCVCVPIP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.45, ALogP 4.28, HBA 8, HBD 2, PSA 93.17, QED 0.49
Compound (SMILES): Fc1ccc(CNc2nc(NCc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: PKKYZWGIYWKCJR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.43, ALogP 4.14, HBA 8, HBD 2, PSA 93.17, QED 0.41
Compound (SMILES): Fc1ccc(CNc2nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: AUVBDTQCKUVYRW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.42, ALogP 4.28, HBA 8, HBD 2, PSA 93.17, QED 0.4
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-JKNDIDBPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive irreversible inhibition of human placental microsome aromatase using varying levels of [1beta3H]-androstenedione as substrate measured after 5 mins in presence of NADPH by Dixon-plot analysis
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UZQLPUCVJYDRKC-CVSNDOPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 174.18 nM (pChEMBL 6.760000228881836)
Descriptors: MW 388.55, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: XYWXZLNTBBSVNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine 3 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(NCc3ccccc3)n2)CC1
InChIKey: NIACEGZKGSHPHM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine 3 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.48, ALogP 3.51, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2 using [KGSGSGRPRTSSFAEG] as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: RAEHGBLXUBDQLP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST-INCENP activated N-terminal 6His-tagged human recombinant full length Aurora B (1 to 344 residues) expressed in baculovirus expression system using 5FAM-LRRASLG as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.9, ALogP 3.71, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c1
InChIKey: VAHCPZHCLNBIBJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST-INCENP activated N-terminal 6His-tagged human recombinant full length Aurora B (1 to 344 residues) expressed in baculovirus expression system using 5FAM-LRRASLG as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST-INCENP activated N-terminal 6His-tagged human recombinant full length Aurora B (1 to 344 residues) expressed in baculovirus expression system using 5FAM-LRRASLG as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): OC(CC1c2ccccc2-c2cnnn21)C1CCCCC1
InChIKey: HIWSAOOCFITISA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Enzymatic TDO Assay: The IC50 values for each compound were determined by testing the activity of TDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 200 nM purified human TDO protein, 200 μM L-tryptophan, 20 mM ascorbate 0.1% DMSO. Differently from the IDO activity assay, no methylene blue is added to the assay. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 300 μM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no TDO inhibitor, or with no TDO enzyme were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 283.38, ALogP 3.18, HBA 4, HBD 1, PSA 50.94, QED 0.94
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: WZCNEQITVVJAKQ-WVORFHHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.3, ALogP 3.48, HBA 2, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: LJQKDUGNSCMZSJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine XO using xanthine as substrate assessed as decrease in uric acid level by spectrophotometric analysis
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
InChIKey: REUBVRUCQDAYAF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 5.27, HBA 5, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: KUEIHNZYDWMRGR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.51, ALogP 4.32, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): COc1c2c(cc3c1C[C@H](c1ccc(O)cc1O)CO3)OC(C)(C)C=C2
InChIKey: FLKVRTIAGSMQLN-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated with substrate for 10 mins followed by protein addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.4, ALogP 4.01, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 5 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1622 nM (pChEMBL 9.789999961853027)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VQHNWOOVOKYJNL-MKLILLOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human MCF7 cells
Measurement: Kd = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08