lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 323.31, ALogP 3.03, HBA 6, HBD 0, PSA 95.1, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c(F)c1
InChIKey: SGFSFNNCXKZEQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.67, ALogP 4.09, HBA 8, HBD 1, PSA 126.65, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(F)c(F)c3)C2=O)c(F)c1
InChIKey: CSMAVHWEKRXHDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 538.57, ALogP 3.65, HBA 5, HBD 1, PSA 100.62, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2=O)c(F)c1
InChIKey: YARYRLPMIVIQTR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 571.48, ALogP 4.68, HBA 5, HBD 1, PSA 100.62, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCC5)c4n3)cc2)CC1
InChIKey: WHBVVZPDEFKMLP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.54, ALogP 2.5, HBA 8, HBD 2, PSA 109.38, QED 0.62
Compound (SMILES): Nc1ccc(Cl)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: ZUYRKOKWJXYTBM-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.33, ALogP 2.7, HBA 4, HBD 3, PSA 87.46, QED 0.63
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: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.45, ALogP 2.54, HBA 5, HBD 3, PSA 90.9, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: MFLKWQNWTMHISF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.57, ALogP 2.89, HBA 8, HBD 2, PSA 109.38, 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: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.31, ALogP 4.13, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): COc1ccccc1CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: ROEVUXACFZIKLF-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 435.45, ALogP 2.83, HBA 4, HBD 2, PSA 70.67, QED 0.7
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 recombinant Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 419.45, ALogP 3.13, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CN(C)CC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: LHQFZQWLXWONER-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 2.02, HBA 6, HBD 2, PSA 79.26, QED 0.74
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
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 711.64, ALogP 5.78, HBA 8, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CCCNCC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: JZXGEDATYPLTJJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.48, ALogP 2.46, HBA 6, HBD 3, PSA 88.05, QED 0.57
Compound (SMILES): CC(C)NCC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: CEDLSFPRHQTGPW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 2.46, HBA 6, HBD 3, PSA 88.05, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: GUVQMRKAJHNWAX-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 575.73, ALogP 2.97, HBA 6, HBD 1, PSA 106.68, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(C)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: DYQFJFNSBREXDL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 503.62, ALogP 4.14, HBA 4, HBD 1, PSA 72.54, QED 0.57
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccn2)n1
InChIKey: PIEKWJZOMYWPNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.27, ALogP 3.46, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccnc2)n1
InChIKey: GBGYIUNZAWOBJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.27, ALogP 3.46, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cncn2C)n1
InChIKey: NQKMBLMIHNVIMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.27, ALogP 2.79, HBA 4, HBD 0, PSA 35.12, QED 0.6
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
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
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 transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.4, ALogP 1.52, HBA 4, HBD 2, PSA 63.02, QED 0.83
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(NS(C)(=O)=O)cc2)n1
InChIKey: LEVYARFEOGGFPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.39, ALogP 3.43, HBA 4, HBD 1, PSA 63.47, QED 0.68
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccncc2)n1
InChIKey: LCNJXLYAGWCEJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.27, ALogP 3.46, HBA 3, HBD 0, PSA 30.19, QED 0.6
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 transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
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 transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 278.4, ALogP 1.47, HBA 4, HBD 2, PSA 63.02, QED 0.81
Compound (SMILES): CC(=O)OCCc1sc[n+](Cc2ccc(C)nc2N)c1C
InChIKey: OKMVCCGXWIHDTN-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 306.41, ALogP 1.78, HBA 5, HBD 1, PSA 69.09, QED 0.68
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 transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
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 transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 280.37, ALogP 0.7, HBA 5, HBD 3, PSA 83.25, QED 0.72
Compound (SMILES): O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIKey: OMBSADKPZKSION-OTRWWLKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.52, ALogP 3.39, HBA 5, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): CN1C(=O)C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)N(C)C1=O
InChIKey: OMOYVFQIYGSNKR-AATRIKPKSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 1.74, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: NAPLVLRBYHFCJP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 259.26, ALogP 0.5, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1ncn(CC(=O)OC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: ILJRXJXKDYOQAW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 486.59, ALogP 2.99, HBA 8, HBD 1, PSA 112.29, QED 0.49
Compound (SMILES): N#CC1(c2ccc(Cl)cc2)CCN(CCCNS(=O)(=O)c2ccccc2Cl)CC1
InChIKey: VEMZUTIWQNTLCQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.41, ALogP 4.22, HBA 4, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): O=C1CCCCN1c1ccc(N2CCCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: MXMKBBRKRIPVNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 530.02, ALogP 4.62, HBA 4, HBD 1, PSA 86.79, QED 0.52
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: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
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): Cc1c(S(=O)(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)sc2ccc(Cl)cc12
InChIKey: VWNBZZJKCBSQBK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 607.15, ALogP 5.55, HBA 6, HBD 1, PSA 100.62, QED 0.31
Compound (SMILES): COc1cccc(S(=O)(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)c1
InChIKey: OFGWNLZFPSOXKN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 532.62, ALogP 3.38, HBA 6, HBD 1, PSA 109.85, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(C#N)cc3)C2=O)c(F)c1
InChIKey: WNGWEQRQWBLSSB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.6, ALogP 3.24, HBA 6, HBD 1, PSA 124.41, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cccc(Cl)c3)C2=O)c(F)c1
InChIKey: XKVFZQILGAGVTI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 537.03, ALogP 4.02, HBA 5, HBD 1, PSA 100.62, QED 0.51
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: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.88, ALogP 1.95, HBA 6, HBD 3, PSA 130.6, QED 0.35
Compound (SMILES): CCNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: NKVOKKOMBNOQAR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 523.64, ALogP 3.51, HBA 8, HBD 2, PSA 95.39, QED 0.4
Compound (SMILES): CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: SNYPHRBZHRBBDZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 509.61, ALogP 3.12, HBA 8, HBD 2, PSA 95.39, QED 0.43
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 recombinant Chk1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.46, ALogP 4.51, HBA 7, HBD 3, PSA 122.96, QED 0.36
Compound (SMILES): N#Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: GHNMANZUSKEQAU-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.43, ALogP 2.7, HBA 4, HBD 2, PSA 85.23, QED 0.74
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 recombinant Chk1
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
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: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 645.73, ALogP 4.9, HBA 9, HBD 1, PSA 141.2, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)c1nccs1
InChIKey: ABHQWAWDQIKQBE-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 580.74, ALogP -0.19, HBA 9, HBD 7, PSA 222.25, QED 0.05
Compound (SMILES): CCNCC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: ITLODBHLYHWFIO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.45, ALogP 2.07, HBA 6, HBD 3, PSA 88.05, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccncc1)C(=O)c1nccs1
InChIKey: RBCKCRPWZIKFSU-RTWAWAEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 600.73, ALogP 0.32, HBA 9, HBD 6, PSA 209.12, QED 0.06
Compound (SMILES): CNCC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: KVHNFEISHHCIEZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.42, ALogP 1.68, HBA 6, HBD 3, PSA 88.05, QED 0.66
Compound (SMILES): CN1CCN(C)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: LWWGLIWPTBCFBC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 447.6, ALogP 4.31, HBA 4, HBD 1, PSA 38.4, QED 0.63
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCN(CC4CNCCN4)CC3)cc2-c2ccncc2)cc1
InChIKey: QTUQICMZJFNWJE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 419.55, ALogP 3.62, HBA 4, HBD 3, PSA 55.98, QED 0.59
Compound (SMILES): CN1CCOC(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: XWIQIUSUCLCONE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 434.56, ALogP 4.39, HBA 4, HBD 1, PSA 44.39, QED 0.65
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 in presence of 10% human serum
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 578.71, ALogP 5.44, HBA 7, HBD 1, PSA 102.01, QED 0.25
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(C#N)cc2)n1
InChIKey: PTEJBESGYWXURX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.29, ALogP 3.93, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(N(C)C)cc2)n1
InChIKey: IBADKRNVNHVAIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.35, ALogP 4.13, HBA 3, HBD 0, PSA 20.54, QED 0.62
Compound (SMILES): CC(C)n1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WLOVTHFKGZKSJV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.59, ALogP 5.41, HBA 6, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: SYXUZVGQAZAZDV-QORCZRPOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 659.84, ALogP -0.72, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: UUDHIMNNYIEZJE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 1.13, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): CN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(C)C1=O
InChIKey: LPVZBHMLVXKEEV-RMKNXTFCSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 1.68, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(O)cc2)C(=O)N1
InChIKey: KSOJQSBHVKAHPC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 232.19, ALogP 0.14, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(F)cc2)C(=O)N1
InChIKey: UQCQNOXNWBHZMC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.19, ALogP 0.58, HBA 3, HBD 2, PSA 75.27, QED 0.55
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.46, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1c1ccc(N2CCCCC2)cc1F
InChIKey: YIHDQOLHUPLRSC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.04, ALogP 5.1, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1c1ccc(-c2ccncc2)cc1F
InChIKey: WZRABSSMVRYIBS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.99, ALogP 5.17, HBA 4, HBD 1, PSA 79.37, QED 0.4
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: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
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): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: MZFWRIWUKKIZFN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 543.06, ALogP 4.09, HBA 6, HBD 1, PSA 100.62, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(Cl)cc3)C2=O)c(F)c1
InChIKey: OQOPYHYINIESRI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 537.03, ALogP 4.02, HBA 5, HBD 1, PSA 100.62, QED 0.51
Compound (SMILES): CCc1ccc(S(=O)(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIKey: NFZVESXQRHJOBL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 530.64, ALogP 3.93, HBA 5, HBD 1, PSA 100.62, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)c(=O)c(C(N)=O)cn4-c3ccc4c(c3)CCC4)cc2)CC1
InChIKey: RZASZBXSWIEAKW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 494.6, ALogP 3.47, HBA 7, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(F)cc3)C2=O)c(F)c1
InChIKey: GSDDSSAYDMSXOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 520.58, ALogP 3.51, HBA 5, HBD 1, PSA 100.62, QED 0.54
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 ATP-induced CSF1R autophosphorylation
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): Nc1ccccc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: WDUCWZFFDVNBNZ-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 2.04, HBA 4, HBD 3, PSA 87.46, QED 0.66
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 recombinant Chk1
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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 recombinant Chk1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
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: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.42, ALogP 2.83, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: ONHBJGHVBNXFEV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.38, ALogP 2.48, HBA 5, HBD 2, PSA 76.02, QED 0.76
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
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 574.66, ALogP 4.08, HBA 8, HBD 1, PSA 127.79, QED 0.3
Compound (SMILES): O=C(Nc1nccs1)c1ccc2cc3n(c2c1)CC(CO)NC3=O
InChIKey: ZHOAQRFHPHPOMO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 342.38, ALogP 1.45, HBA 6, HBD 3, PSA 96.25, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC1CCNCC1)C(=O)c1nccs1
InChIKey: OSBVTKHDYHIAHG-RTWAWAEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 606.77, ALogP 0.07, HBA 9, HBD 7, PSA 208.26, QED 0.06
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCN(CC4CNCCO4)CC3)cc2-c2ccncc2)cc1
InChIKey: DDEFZRNYGREUAG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 420.53, ALogP 4.05, HBA 4, HBD 2, PSA 53.18, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3ccc(F)cc3)nc(C)cn2c1
InChIKey: HAYNWALJRSOKIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.34, ALogP 3.36, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): NCC(O)Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: SJJFYAKGAZYRHR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.4, ALogP 1.53, HBA 5, HBD 3, PSA 97.35, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3ccc(Cl)cc3)nc(C)cn2c1
InChIKey: PPEUZFORHXIVLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.79, ALogP 3.87, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3ccc(C(F)(F)F)cc3)nc(C)cn2c1
InChIKey: UEKJWQSMBUORNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.35, ALogP 4.24, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3ccc(C#N)cc3)nc(C)cn2c1
InChIKey: HUZLYNOOKRQRMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 3.09, HBA 5, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(C(F)(F)F)cc2)n1
InChIKey: XXCWFCSFROWMCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.28, ALogP 5.08, HBA 2, HBD 0, PSA 17.3, QED 0.4
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(F)cc2F)n1
InChIKey: OMBMNERZWLKGRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.26, ALogP 4.34, HBA 2, HBD 0, PSA 17.3, QED 0.44
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(F)cc2)n1
InChIKey: UKBDRNRXKCKGJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.27, ALogP 4.2, HBA 2, HBD 0, PSA 17.3, QED 0.45
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(Cl)cc2)n1
InChIKey: GSWOEVDLBAZXTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.73, ALogP 4.71, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): CCCn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: XYZVQODTYVBYAJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.59, ALogP 5.24, HBA 6, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(C)C1=O
InChIKey: RRRGNIDYMUNGFN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 1.19, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: IDMQVBIPKRZHML-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.57, ALogP 4.85, HBA 6, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIKey: XCPMCXPDLRIOJO-XUXIUFHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 333.46, ALogP 2.24, HBA 5, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N1
InChIKey: YKIMXQQTUMBLKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.2, ALogP 0.13, HBA 4, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): O=C(c1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: DRHYQCBANWFNMY-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 391.51, ALogP 3.35, HBA 4, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C3
InChIKey: PHKDXBRYQQCBAI-RUHZZDLRSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition of granzyme B
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.55, ALogP 0.08, HBA 6, HBD 4, PSA 161.98, QED 0.33
Compound (SMILES): O=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N1
InChIKey: BRGHLSCNAIQJPE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.19, ALogP 0.34, HBA 5, HBD 2, PSA 118.41, QED 0.34
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.43, ALogP 4.05, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)c1nnc(-c2ccccc2)o1)C3
InChIKey: JDSAQRQEFBZZNN-BTUHLANLSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition of granzyme B
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 644.69, ALogP 1.82, HBA 9, HBD 4, PSA 200.9, QED 0.21
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
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: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.4, ALogP 4.67, HBA 6, HBD 1, PSA 83.98, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc4onc(N)c4c3)C2=O)c(F)c1
InChIKey: OUNVKLVRDVVFNX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 558.61, ALogP 3.09, HBA 8, HBD 2, PSA 152.67, QED 0.37
Compound (SMILES): COC(=O)C[N+](C)(C)Cc1nccn1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: DPXCYIGXNWWMAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 629.13, ALogP 4.04, HBA 7, HBD 1, PSA 110.6, QED 0.22
Compound (SMILES): COC(=O)CN(C1CCCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(=O)OC)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: CYLIAFYLPLPQJQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 701.2, ALogP 3.93, HBA 9, HBD 0, PSA 128.11, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cccc4ccc(Cl)cc34)C2=O)c(F)c1
InChIKey: RMZPDTFMMDRUJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 587.09, ALogP 5.18, HBA 5, HBD 1, PSA 100.62, QED 0.34
Compound (SMILES): NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCCCn3ccnc3)ncc2c1=O
InChIKey: MGRJMAGYOCJHLZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.48, ALogP 2.07, HBA 8, HBD 2, PSA 120.72, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccccc3)C2=O)c(F)c1
InChIKey: GLZXNDRAYAIRHI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.59, ALogP 3.37, HBA 5, HBD 1, PSA 100.62, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(=O)O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: JRYPTUMSBBTJMS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.57, ALogP 3.46, HBA 8, HBD 2, PSA 103.59, QED 0.43
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: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.87, ALogP 2.37, HBA 5, HBD 2, PSA 104.58, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc([N+](=O)[O-])cc2)C1
InChIKey: RVJHUKDRTIAIJW-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 450.42, ALogP 2.73, HBA 5, HBD 2, PSA 104.58, QED 0.5