lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1C(F)(F)F
InChIKey: OQKOSQJSZJDZRB-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.95, ALogP 4.01, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)C(C)(C)C
InChIKey: QHAYZINTHPMGIW-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.42, ALogP 5.01, HBA 5, HBD 1, PSA 71.09, QED 0.49
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: ZGHLZIJPMKXIHH-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.98, ALogP 3.3, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: RAENNXQWJIKCTR-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.41, ALogP 4.6, HBA 7, HBD 2, PSA 111.96, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: RWGPRVWPJKEHLU-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.38, ALogP 4.29, HBA 7, HBD 3, PSA 122.96, QED 0.33
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3Cl)cc1C)C2=O
InChIKey: PNKPYXXXAAUMCN-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 608.12, ALogP 5.34, HBA 7, HBD 1, PSA 114.9, QED 0.26
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3F)cc1C)C2=O
InChIKey: PWEMZPFJJQKTIU-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 591.66, ALogP 4.83, HBA 7, HBD 1, PSA 114.9, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: ITDFXEZJNBDSBN-FCHUYYIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.79, ALogP 1.65, HBA 8, HBD 6, PSA 196.23, QED 0.07
Compound (SMILES): NC(CO)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: KUXCIVMUCJPGKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 546.84, ALogP 4.43, HBA 6, HBD 3, PSA 106.58, QED 0.28
Compound (SMILES): CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: MUVCNULFUOVFHT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.41, ALogP 3.27, HBA 4, HBD 2, PSA 79.78, QED 0.5
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1
InChIKey: LVVFZTBWBOICDD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 303.33, ALogP 2.34, HBA 3, HBD 1, PSA 37, QED 0.88
Compound (SMILES): O=S(=O)(c1cccs1)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: ZZXWBPCXSVEBFQ-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 441.02, ALogP 3.54, HBA 5, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: SAFAYEWAOOEFOR-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 538.32, ALogP 5.44, HBA 4, HBD 1, PSA 60.85, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1Br)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: GEIKHQRXCHGMAK-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.89, ALogP 4.24, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): O=S(=O)(c1c(F)cc(F)cc1Br)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WXRNCZLBVFFDCH-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 549.87, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: ZNLRVBNIGQIAKD-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.94, ALogP 3.13, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IYHSUCFGABYZMU-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 426.94, ALogP 3.13, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CCc1cccc2c1n(CCCN(C)C(=O)Cc1ccccc1)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: NORQBQYXNZJWEB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 503.05, ALogP 5.11, HBA 5, HBD 1, PSA 71.09, QED 0.31
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: KLHJDCUHOKZNOP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by fluorescence polarization competition immunoassay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.64, ALogP 2.9, HBA 8, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: IWPVUHHCWGVPNJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.61, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1
InChIKey: KAGIMYDFRQOWJK-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 489.42, ALogP 3.72, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RXLLECDUMUZHQF-CHQQOIJLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 719.75, ALogP 4.38, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: WVLIUERFVJYBNY-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 603.7, ALogP 4.7, HBA 8, HBD 1, PSA 124.13, QED 0.26
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc1C)C2=O
InChIKey: XXNIVAFOIMPVQS-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 641.67, ALogP 5.71, HBA 7, HBD 1, PSA 114.9, QED 0.24
Compound (SMILES): NCC(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: QWEIHYUHUYTIJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.81, ALogP 5.07, HBA 5, HBD 2, PSA 86.35, QED 0.34
Compound (SMILES): NC1(C(=O)NCCOc2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: CWORPHHUFUMQPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 542.85, ALogP 5.6, HBA 5, HBD 2, PSA 86.35, QED 0.3
Compound (SMILES): CC(C)Cn1c2ccccc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ILXVDMYISRLVIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.48, ALogP 4.19, HBA 4, HBD 1, PSA 51.85, QED 0.56
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PLSBNSMGQTYAJJ-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 356.43, ALogP 3.56, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CCCn1c2ccccc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PYQSFHBFZVRMSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.46, ALogP 3.95, HBA 4, HBD 1, PSA 51.85, QED 0.58
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N
InChIKey: VVEQGERZHKYNIA-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.79, ALogP 1.56, HBA 4, HBD 2, PSA 63.02, QED 0.66
Compound (SMILES): Cc1cc(C)c(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: LRONELPGXWMQTR-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 278.4, ALogP 1.52, HBA 4, HBD 2, PSA 63.02, QED 0.83
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: RCWIUIQMHKIHBL-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.4, ALogP 3.65, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: VAHZBDOLKHNQEE-HOTGVXAUSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.58, ALogP 1.57, HBA 6, HBD 4, PSA 152.56, QED 0.18
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1
InChIKey: SZEJSOIOGKEQDT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 443.4, ALogP 3.65, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CN(CCCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: PVKMXTZNYVMOSP-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.46, ALogP 5.59, HBA 5, HBD 1, PSA 71.09, QED 0.22
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: VDCBVWYXKRWDEB-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.44, ALogP 5.2, HBA 5, HBD 1, PSA 71.09, QED 0.32
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2
InChIKey: SJYNBJQQXOTTBJ-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 573.67, ALogP 4.69, HBA 7, HBD 1, PSA 114.9, QED 0.29
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2=O
InChIKey: IHBKLCSCJUGFGL-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 573.67, ALogP 4.69, HBA 7, HBD 1, PSA 114.9, QED 0.29
Compound (SMILES): O=C(NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)[C@H]1CCCN1
InChIKey: NXQSPQDDZFXLND-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.88, ALogP 5.86, HBA 5, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): CCc1ccc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: XVKINCWVNVJAPK-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 278.4, ALogP 1.47, HBA 4, HBD 2, PSA 63.02, QED 0.81
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: ZTXJEYAMFKSOIY-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 = 70120 nM (pChEMBL 4.150000095367432)
Descriptors: MW 262.29, ALogP 0.61, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1
InChIKey: XAEHXABFPFOOEW-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 527.09, ALogP 5.27, HBA 5, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: KSWQWJNTSFCHKB-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.46, ALogP 4.44, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl
InChIKey: SEAGMAPOVPSARN-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.4, ALogP 3.65, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WTSJOVLSWVTJNT-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 449.02, ALogP 3.79, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: OEJDJDHNGIXEFB-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.41, ALogP 4.81, HBA 5, HBD 1, PSA 71.09, QED 0.36
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br
InChIKey: CZLHNSIYJXDSCN-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 487.85, ALogP 3.75, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)c1ccccc1
InChIKey: IRRXLNPEVFVCTK-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.94, ALogP 4.23, HBA 5, HBD 1, PSA 71.09, QED 0.43
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)Cc1ccccc1
InChIKey: LTQWLBMIVDHSPF-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.97, ALogP 4.16, HBA 5, HBD 1, PSA 71.09, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LLSMVIKCWLJOBO-SDHOMARFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 689.67, ALogP 3.63, HBA 7, HBD 7, PSA 191.19, QED 0.05
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(O)cc2)C1
InChIKey: PFJQWZNLWFARGD-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 421.42, ALogP 2.53, HBA 4, HBD 3, PSA 81.67, QED 0.67
Compound (SMILES): COc1cc2c(cc1CCCO)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: GWKYXBWXLGDMRE-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.46, ALogP 4.51, HBA 7, HBD 3, PSA 122.96, QED 0.36
Compound (SMILES): CSc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: ZSLHPIMZHGPTSY-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.51, ALogP 3.55, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C(NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)[C@@H]1CCCN1
InChIKey: NXQSPQDDZFXLND-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 556.88, ALogP 5.86, HBA 5, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: XJMISLGXDHARNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.55, ALogP 5.02, HBA 6, HBD 1, PSA 82.06, QED 0.37
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3ccoc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UZJOKMBHGDSKOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.55, ALogP 5.02, HBA 6, HBD 1, PSA 82.06, QED 0.37
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C#N)nc1N
InChIKey: NNVZYPUOTIFBOV-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 275.36, ALogP 0.78, HBA 5, HBD 2, PSA 86.81, QED 0.81
Compound (SMILES): O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1OCc1ccccc1
InChIKey: KAAGALDTCRVWMR-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human prolyl endopeptidase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.49, ALogP 2.91, HBA 6, HBD 0, PSA 62.74, QED 0.72
Compound (SMILES): CSc1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: LBXFIDFSGUKKQW-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 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.08, ALogP 4.2, HBA 5, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WFSZDEFUOITGQZ-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 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=S(=O)(c1c(Cl)cccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WKKMVWJTRHJVKO-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.88, ALogP 4.78, HBA 4, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)C1CCCCC1
InChIKey: KKIDZODAZXAOHL-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.99, ALogP 4.5, HBA 5, HBD 1, PSA 71.09, QED 0.54
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)c(C)c1
InChIKey: NCSBKHAVKLZLOT-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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 448.49, ALogP 3.02, HBA 4, HBD 3, PSA 87.46, QED 0.59
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1O
InChIKey: AMKLMRVIQNTLKG-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.46, ALogP 2.12, HBA 6, HBD 4, PSA 116.92, QED 0.46
Compound (SMILES): COc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1O
InChIKey: NDAHDVZAYCIMND-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.46, ALogP 2.12, HBA 6, HBD 4, PSA 116.92, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BAOQJSULMWXFRK-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): C=Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: NLJBQPVHEXOMDN-HXUWFJFHSA-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.46, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1
InChIKey: SRYQRHWBVZRSDY-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.32, ALogP 3.59, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCc1cc2c(cc1OC)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: CAUGGYDQKLJLKS-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.44, ALogP 5.15, HBA 6, HBD 2, PSA 102.73, QED 0.44
Compound (SMILES): COc1cc2c(cc1C(=O)N(C)C)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: OQMQLGVTGVOPFY-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.46, ALogP 4.29, HBA 7, HBD 2, PSA 123.04, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(C(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: DBOAHQYVPCTALU-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 499.6, ALogP -0.01, HBA 7, HBD 4, PSA 161.58, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3ccsc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: JDUMVZKYGAMGIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.62, ALogP 5.49, HBA 6, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): Cc1csc(C(=O)c2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIKey: NCTPAZULGKKAQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.65, ALogP 5.79, HBA 6, HBD 1, PSA 68.92, QED 0.31
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1N
InChIKey: ROHPYPVKNMKZMD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.34, ALogP 1.92, HBA 4, HBD 2, PSA 63.02, QED 0.85
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1cc(I)cnc1N
InChIKey: RZRRPQWNCOERGA-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.24, ALogP 1.51, HBA 4, HBD 2, PSA 63.02, QED 0.63
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(O)cc1
InChIKey: DLIHQVDPAHPETM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 14490 nM (pChEMBL 4.840000152587891)
Descriptors: MW 248.26, ALogP 0.31, HBA 4, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): COc1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: IJJGIGWUWWJATH-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 465.02, ALogP 3.49, HBA 5, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: PAEFPWFDUZFIDX-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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 434.99, ALogP 3.48, HBA 4, HBD 1, PSA 60.85, QED 0.8
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: VHKQMVRYKPZJFI-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.95, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: STJZOQCHFDLLAW-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.42, ALogP 3.95, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(=O)N(C)CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: BWIAPHWWJDPMFN-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 384.87, ALogP 2.94, HBA 5, HBD 1, PSA 71.09, QED 0.66
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12
InChIKey: SOVOCYWSGGRVES-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 459.01, ALogP 4.15, HBA 4, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: FIYVUUYTGICYKY-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.97, ALogP 4.51, HBA 5, HBD 1, PSA 71.09, QED 0.39
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N
InChIKey: CBGQSOHROAENQK-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 465.48, ALogP 2, HBA 6, HBD 4, PSA 122.71, QED 0.46
Compound (SMILES): Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1O
InChIKey: SGCIAOLKXTXQDD-CQSZACIVSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.45, ALogP 1.7, HBA 6, HBD 5, PSA 133.71, QED 0.34
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N
InChIKey: NOGPHHMBVTVGAF-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.48, ALogP 2.3, HBA 5, HBD 4, PSA 113.48, QED 0.51
Compound (SMILES): COC(=O)c1cc2c(cc1OC)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: LBQSENNSTBCYSO-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 449.42, ALogP 4.37, HBA 8, HBD 2, PSA 129.03, QED 0.33
Compound (SMILES): CCc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: IMLMPHATYCBIFL-HXUWFJFHSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.47, ALogP 3.39, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: RCRCIDZJGYMMJX-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: BBRQDYWGXACESR-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.45, ALogP 2.83, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FCMJCLRRDCLSRK-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.57, ALogP 0.06, HBA 7, HBD 4, PSA 161.58, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GSRWMFGBDLHGBU-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 521.63, ALogP -0.39, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2
InChIKey: BHXKXWYQXVARLG-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.68, ALogP 5.29, HBA 6, HBD 1, PSA 102.01, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: XVAIHVYMCLRIOV-POHAHGRESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 281.36, ALogP 2.19, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCc1sc(CCO)c(C)[n+]1Cc1ccc(C)nc1N
InChIKey: JFQTWWXPQOMYDT-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.43, ALogP 1.78, HBA 4, HBD 2, PSA 63.02, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: IIDHFPRCUXZGGE-UHFFFAOYSA-O
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 0.86, HBA 5, HBD 3, PSA 92.12, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: DCUGLDJCNYGNBB-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 511.09, ALogP 5.14, HBA 4, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1Cl
InChIKey: ZFOYDSHYVRGALN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: RQTRKHHFNBAKTR-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 491.1, ALogP 4.77, HBA 4, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: PJZDDXYGJPHRMW-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 = 1340 nM (pChEMBL 5.869999885559082)
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)c1c(Cl)cccc1Cl
InChIKey: OBKBVNXZCFTQGL-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1Cl
InChIKey: BMCUQLLRSDQFOU-CQSZACIVSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.9, ALogP 2.64, HBA 5, HBD 4, PSA 113.48, QED 0.49
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: VMFLXCOSNOBSCD-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.46, ALogP 2.42, HBA 5, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(O)cc2)C1
InChIKey: NTDUGNWTONHPJW-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 436.43, ALogP 2.11, HBA 5, HBD 4, PSA 107.69, QED 0.52
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: QSZZNJFWRBRVMG-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 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 419.45, ALogP 3.13, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
InChIKey: FJMQKJOWJVMHPQ-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 767.7, ALogP 6.28, HBA 9, HBD 1, PSA 133.36, QED 0.17
Compound (SMILES): C=Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: CSUBHSWAYVZCDK-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 446.47, ALogP 3.05, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GCHMGKJTUAASKI-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.59, ALogP 0.42, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): COc1cc2c(cc1CCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: ZUUOGPNZOZHSJI-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.44, ALogP 4.12, HBA 7, HBD 3, PSA 122.96, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: OXNRBEMASLTOMU-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.65, ALogP 0.88, HBA 9, HBD 5, PSA 189.13, QED 0.09