lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)NCC2
InChIKey: LVVKXRQZSRUVPY-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat striatal dopamine D1 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.34, ALogP 2.54, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): Cc1ccc(C[n+]2cc(CCO)sc2C)c(N)n1
InChIKey: XZYXLAKAMBDTPP-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 264.37, ALogP 1.21, HBA 4, HBD 2, PSA 63.02, QED 0.82
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JUBBNHGBNYSGEP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1Cl
InChIKey: SQDMYIXNCYLSBW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: UVSUXUHBOZNUDW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.01, ALogP 4.15, HBA 4, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: IWCRFNAAIPNCPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CCOC(=O)CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: BLKSDTGJDRGAEP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.85, ALogP 3.41, HBA 6, HBD 1, PSA 77.08, QED 0.5
Compound (SMILES): CCc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: SWSMNILBFGVKAL-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.49, ALogP 2.97, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1
InChIKey: KKSLFTHPHPPNHS-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.33, ALogP 3.17, HBA 4, HBD 3, PSA 87.46, QED 0.53
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: IBDJHIUJBNHQLW-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 434.46, ALogP 2.72, HBA 4, HBD 3, PSA 87.46, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCCC[C@@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: OWESYYYFYGKROZ-RBUKOAKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.71, ALogP 0.57, HBA 8, HBD 5, PSA 187.44, QED 0.1
Compound (SMILES): COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
InChIKey: PPHCNMJYLXSGTH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 737.68, ALogP 6.27, HBA 8, HBD 1, PSA 124.13, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)C3(c4c(OC)cccc4OC)CC3)cc1C)C2=O
InChIKey: VZZHNJDWBJVVKC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 659.76, ALogP 5.2, HBA 9, HBD 1, PSA 133.36, QED 0.22
Compound (SMILES): Cc1ccc(C[n+]2csc(CCO)c2CO)c(N)n1
InChIKey: CAWAVAAZFDOXAX-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 280.37, ALogP 0.4, HBA 5, HBD 3, PSA 83.25, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey: GOLXJWPUEROZEO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 488.96, ALogP 3.89, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(F)c3)CC2)CC1
InChIKey: HHYAPBFNIKQQRE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 487.42, ALogP 4.27, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: VEGPMNCZPFPBCO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 503.88, ALogP 4.78, HBA 4, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C(=O)c1cccc2cccnc12)C1CC1
InChIKey: UCPBQJPEROOMRS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.5, ALogP 6.36, HBA 6, HBD 1, PSA 83.98, QED 0.21
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1Cl
InChIKey: OQTPEAHFLSFBAE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CC[C@@H]1CCCN1C(=O)c1cccc2cccnc12
InChIKey: TZNOJOJNCZRYKT-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.5, ALogP 6.36, HBA 6, HBD 1, PSA 83.98, QED 0.23
Compound (SMILES): CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: KLJMILJZTQNURS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.79, ALogP 3.48, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: JMTJJCUAYVXGER-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by FLIPR-based calcium mobilization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.76, ALogP 3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Nc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: GWQQXQQNOISZBI-OAHLLOKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 470.88, ALogP 2.94, HBA 5, HBD 3, PSA 96.69, QED 0.54
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BWUJEEUVCAHHTL-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 454.88, ALogP 3.06, HBA 4, HBD 3, PSA 87.46, QED 0.59
Compound (SMILES): Nc1ccc(I)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: FSTSBIJCLOFJNO-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.78, ALogP 2.65, HBA 4, HBD 3, PSA 87.46, QED 0.41
Compound (SMILES): COc1cc2c(cc1CC(C)(C)O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: CWSWWLGVJROEDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.49, ALogP 4.9, HBA 7, HBD 3, PSA 122.96, QED 0.35
Compound (SMILES): COc1cc2c(cc1CCC(=O)N(C)C)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: AGRVZUBNGZHHLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.52, ALogP 4.61, HBA 7, HBD 2, PSA 123.04, QED 0.37
Compound (SMILES): COc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OC(C)C)c4cccnc4c3OC(C)C)C2=O)c(C)c1
InChIKey: FVIWPPZXWQBQPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 631.75, ALogP 5.48, HBA 8, HBD 1, PSA 124.13, QED 0.23
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1
InChIKey: PPKZBHWXZJUOKQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 334.38, ALogP 2.67, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): NCC1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1
InChIKey: IJSFSRVZKWNWIN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.39, ALogP 1.61, HBA 5, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nnn[nH]4)cc3-c3ccccc3)cc2)CC1
InChIKey: INUGOQWCVGGZKS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.62, ALogP 5.08, HBA 7, HBD 2, PSA 108.38, QED 0.31
Compound (SMILES): Cc1ccsc1C(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: DQDPWJIPZWYADW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.65, ALogP 5.79, HBA 6, HBD 1, PSA 68.92, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: PXNIHIPOYNSNAR-ONEGZZNKSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 285.3, ALogP 1.06, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(F)c(Cl)c3)CC2)CC1
InChIKey: ZHQNXKBHPRPFLN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 487.42, ALogP 4.27, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Br)cc3)CC2)CC1
InChIKey: MZSPMQNFLVARLJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.89, ALogP 4.24, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3cccc(Cl)c3)CC2)CC1
InChIKey: TYZOXLGHOOIBSQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccsc1
InChIKey: KXDOWKGEEUCMND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.08, ALogP 4.72, HBA 5, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1cccs1
InChIKey: SNOIIJGMGFFQQA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.08, ALogP 4.72, HBA 5, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CCc1cccc2c1n(C)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: CIOHYHPZIKPXGU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by FLIPR-based calcium mobilization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.82, ALogP 3.56, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: HYAFCDGYRQSGGV-MRLUPLGUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 655.85, ALogP 2.34, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2-c2ccc3ccccc3c2)C1
InChIKey: SJXPIAWTWLDZLQ-HHHXNRCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 531.58, ALogP 5.65, HBA 3, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)C3(c4ccccc4OC)CC3)cc1C)C2=O
InChIKey: XOJWYFPHAMNRIH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 629.74, ALogP 5.19, HBA 8, HBD 1, PSA 124.13, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: IOTMESNHTFSKOB-RJGXRXQPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 656.79, ALogP 0.16, HBA 9, HBD 7, PSA 239.32, QED 0.04
Compound (SMILES): COC(=O)CCc1cc2c(cc1OC)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: YSIGYOAWMHUBHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.47, ALogP 4.69, HBA 8, HBD 2, PSA 129.03, QED 0.28
Compound (SMILES): O=C(Nc1nccs1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: ADDPEEUYANAWBV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.38, ALogP 2.48, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: DUGXSNHFGBPCPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): N#Cc1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1
InChIKey: GAUFULRKDWCITD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.59, ALogP 5.77, HBA 5, HBD 1, PSA 77.71, QED 0.34
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3sccc3Br)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NIWZSNQTGBQFMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.52, ALogP 6.25, HBA 6, HBD 1, PSA 68.92, QED 0.26
Compound (SMILES): Cc1ccc(C[n+]2csc(CCO)c2)c(N)n1
InChIKey: UDMDPXOJERMBDV-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3sccc3Cl)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PHVPWRNIWKDXFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.07, ALogP 6.14, HBA 6, HBD 1, PSA 68.92, QED 0.28
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1
InChIKey: CRQHPZFBGAKYRX-QPJJXVBHSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 242.23, ALogP 0.99, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IWKTUKNFSHWMNP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 246.22, ALogP 0.44, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(F)cc3)CC2)CC1
InChIKey: PVBJUPPSODEUOO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.98, ALogP 3.62, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: IWLHEUGETDCAJW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.98, ALogP 3.05, HBA 5, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: FIUMDGBFJXGACB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.98, ALogP 3.05, HBA 5, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1C[C@H]1CCCN(C(=O)c2cccc3cccnc23)C1
InChIKey: OZJXORUZENVKIP-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.5, ALogP 6.21, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): CC(=O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CZGLDORDWWTIHM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.31, ALogP 3.03, HBA 6, HBD 0, PSA 95.1, QED 0.41
Compound (SMILES): COc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O
InChIKey: MLYWTGAAWAAAKB-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.45, ALogP 2.54, HBA 5, HBD 3, PSA 90.9, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2Cl)C1
InChIKey: NKHBGASUOLXOIS-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.31, ALogP 4.13, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): COc1cc2c(cc1CCC(C)(C)O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: PVTIFRYLGDRUSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.52, ALogP 5.29, HBA 7, HBD 3, PSA 122.96, QED 0.31
Compound (SMILES): Cc1ccccc1CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: OYXGZDRXZLJSHB-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.45, ALogP 3.13, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1
InChIKey: OECLJIUWGIVHBE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 711.64, ALogP 5.78, HBA 8, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cccc4ccccc34)cc1)C2
InChIKey: ZMZINKRVQXLASF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 608.72, ALogP 6.14, HBA 6, HBD 1, PSA 102.01, QED 0.2
Compound (SMILES): Cc1ccc(C[n+]2c(C)sc(CCO)c2C)c(N)n1
InChIKey: KRWSBNUXLKBCMX-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 278.4, ALogP 1.52, HBA 4, HBD 2, PSA 63.02, QED 0.83
Compound (SMILES): Cc1ccc(C[n+]2c(C(C)O)sc(CCO)c2C)c(N)n1
InChIKey: DWRRTEDXTSWPON-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.43, ALogP 1.27, HBA 5, HBD 3, PSA 83.25, QED 0.73
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LQJWIHDIHIPJGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.62, ALogP 5.49, HBA 6, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): Cc1ccc(C[n+]2csc([C@@H](O)CO)c2C)c(N)n1
InChIKey: GZGBFGKDECNZQT-NSHDSACASA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.37, ALogP 0.7, HBA 5, HBD 3, PSA 83.25, QED 0.72
Compound (SMILES): CCc1c(CCO)sc[n+]1Cc1ccc(C)nc1N
InChIKey: DEHYNJIMUYEFER-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 278.4, ALogP 1.47, HBA 4, HBD 2, PSA 63.02, QED 0.81
Compound (SMILES): Cc1ccc(C[n+]2csc(C(O)CO)c2C)c(N)n1
InChIKey: GZGBFGKDECNZQT-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.37, ALogP 0.7, HBA 5, HBD 3, PSA 83.25, QED 0.72
Compound (SMILES): Cc1ccc(C[n+]2csc([C@H](O)CO)c2C)c(N)n1
InChIKey: GZGBFGKDECNZQT-LLVKDONJSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.37, ALogP 0.7, HBA 5, HBD 3, PSA 83.25, QED 0.72
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1C[C@@H]1CCCN(C(=O)c2cccc3cccnc23)C1
InChIKey: OZJXORUZENVKIP-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.5, ALogP 6.21, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: YHKIFARXBYKNQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.05, ALogP 4.66, HBA 4, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: ARJKTLVBNOCOHR-OAHLLOKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.88, ALogP 1.95, HBA 6, HBD 3, PSA 130.6, QED 0.35
Compound (SMILES): COc1cc2c(cc1CCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: GOZISKHJKOSTBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.46, ALogP 4.51, HBA 7, HBD 3, PSA 122.96, QED 0.36
Compound (SMILES): COc1cc2c(cc1CCc1ccncc1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: CKTLWCQCWAQUSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 496.52, ALogP 5.77, HBA 7, HBD 2, PSA 115.62, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2Cl)C1
InChIKey: GROJRJSDQTZSOV-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(OC)cccc3C(C)=O)cc1C)C2=O
InChIKey: OXPASSHZLTUNHU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 645.73, ALogP 4.9, HBA 9, HBD 1, PSA 141.2, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)CCc3ccsc3)cc1)C2
InChIKey: CELLNCPQQBYQAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 578.71, ALogP 5.44, HBA 7, HBD 1, PSA 102.01, QED 0.25
Compound (SMILES): CC(C)n1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WLOVTHFKGZKSJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.59, ALogP 5.41, HBA 6, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(O)cc2)C(=O)N1
InChIKey: KSOJQSBHVKAHPC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.19, ALogP 0.14, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: LSJKGCBBXDLQIF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.46, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CC1CCCN(C(=O)c2cccc3cccnc23)C1
InChIKey: OZJXORUZENVKIP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.5, ALogP 6.21, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccccc1
InChIKey: URMQTQIRNDXWJK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.05, ALogP 4.66, HBA 4, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1cccc2cccnc12
InChIKey: XYQSDKPJILDTCY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.46, ALogP 5.82, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: SHCFJIXSPWRTLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.59, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.44
Compound (SMILES): COC(=O)C[C@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: OVBHVFLKMRIMFI-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 607.72, ALogP -0.32, HBA 10, HBD 4, PSA 204.95, QED 0.07
Compound (SMILES): COC(=O)C[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: OVBHVFLKMRIMFI-RBUKOAKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 607.72, ALogP -0.32, HBA 10, HBD 4, PSA 204.95, QED 0.07
Compound (SMILES): COc1cc2c(cc1OCCN1CCOCC1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: PVCFEQBTCZYOHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.54, ALogP 4.3, HBA 9, HBD 2, PSA 124.43, QED 0.33
Compound (SMILES): COc1cc2c(cc1OCC1CCCCO1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: AYTPWIWTAIZNIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.53, ALogP 5.54, HBA 8, HBD 2, PSA 121.19, QED 0.32
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(Cl)cccc3Cl)cc1C)C2=O
InChIKey: BUEUZIUBSSDAOW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 642.56, ALogP 6, HBA 7, HBD 1, PSA 114.9, QED 0.23
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: FAAVOKBSFIJHRY-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.42, ALogP 2.83, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccncc3)cc1C)C2=O
InChIKey: XPJMXMBUYJHTQA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 574.66, ALogP 4.08, HBA 8, HBD 1, PSA 127.79, QED 0.3
Compound (SMILES): CCCn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: XYZVQODTYVBYAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.59, ALogP 5.24, HBA 6, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CCn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: IDMQVBIPKRZHML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.57, ALogP 4.85, HBA 6, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)C2)CC1
InChIKey: UKBMMFIGTSZCLE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.41, ALogP 3.74, HBA 4, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)C2)CC1
InChIKey: GACIWXWCIPVUAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.43, ALogP 4.05, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1Br)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: JPVHAVKNORERGG-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.88, ALogP 4.24, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1Br)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: JPVHAVKNORERGG-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.88, ALogP 4.24, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccccn1
InChIKey: XYQVLJGFPYRMDF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.4, ALogP 4.67, HBA 6, HBD 1, PSA 83.98, QED 0.36
Compound (SMILES): O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: LHKSOGKNOXWLED-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 416.87, ALogP 2.37, HBA 5, HBD 2, PSA 104.58, QED 0.53
Compound (SMILES): COc1cc2c(cc1OCc1ccncc1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: WEMZQAXRSYMMKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.5, ALogP 5.56, HBA 8, HBD 2, PSA 124.85, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(F)cc2)C1
InChIKey: GJJXJJBPVXJHJM-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.41, ALogP 2.97, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): COc1cc2c(cc1OCc1csc(C)n1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: BWNZQDARZCNTGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.55, ALogP 5.93, HBA 9, HBD 2, PSA 124.85, QED 0.23
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3cccnc3)cc1C)C2=O
InChIKey: LEHLPCITBZNAGS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 574.66, ALogP 4.08, HBA 8, HBD 1, PSA 127.79, QED 0.3
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccn3)cc1C)C2=O
InChIKey: OLDBCFXFTKXCHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 574.66, ALogP 4.08, HBA 8, HBD 1, PSA 127.79, QED 0.3
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC(F)F)cc1C)C2=O
InChIKey: COUKRPOXCKKQOU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 639.68, ALogP 5.29, HBA 8, HBD 1, PSA 124.13, QED 0.22
Compound (SMILES): CC1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1
InChIKey: ANYSOYJFYNRKSS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C(=O)c2ccccc2C(=O)O)nc1
InChIKey: YCAKNQVIQPUHBT-UHFFFAOYSA-O
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 383.45, ALogP 2.25, HBA 5, HBD 2, PSA 91.37, QED 0.48
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccc(C(=O)c4cccs4)cc13)CNC2=O
InChIKey: VOZWUTXGVBZOLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.51, ALogP 4.36, HBA 5, HBD 2, PSA 79.78, QED 0.4
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1cccnc1N
InChIKey: YXLPPUHLHDUZMG-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: QYOPIBUYBHEQLK-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: QYOPIBUYBHEQLK-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: GRVBENWAFTWPOR-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.46, ALogP 4.44, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)N(C)CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21
InChIKey: QLAFVIBLIVMHSP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.44, ALogP 5.28, HBA 6, HBD 1, PSA 80.32, QED 0.3