lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: FDHNTAUYQUCLFD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.89, ALogP 2.47, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1cc2c(cc1OCc1ccncc1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: WEMZQAXRSYMMKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.5, ALogP 5.56, HBA 8, HBD 2, PSA 124.85, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(F)cc2)C1
InChIKey: GJJXJJBPVXJHJM-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.41, ALogP 2.97, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): COc1cc2c(cc1OCc1csc(C)n1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: BWNZQDARZCNTGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.55, ALogP 5.93, HBA 9, HBD 2, PSA 124.85, QED 0.23
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3cccnc3)cc1C)C2=O
InChIKey: LEHLPCITBZNAGS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 574.66, ALogP 4.08, HBA 8, HBD 1, PSA 127.79, QED 0.3
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1C(F)(F)F)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: YBYOBZUFXLBEMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 565.5, ALogP 7.19, HBA 7, HBD 2, PSA 111.96, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccn3)cc1C)C2=O
InChIKey: OLDBCFXFTKXCHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 574.66, ALogP 4.08, HBA 8, HBD 1, PSA 127.79, QED 0.3
Compound (SMILES): O=C(Nc1nccs1)c1ccc2cc3n(c2c1)CCNC3=O
InChIKey: RWBKCLCZIDTJJQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.35, ALogP 2.09, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): NC[C@@H]1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: ZRXHOYBSKMMSEW-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.4, ALogP 1.42, HBA 6, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): NC[C@H]1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: ZRXHOYBSKMMSEW-NSHDSACASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.4, ALogP 1.42, HBA 6, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC(F)F)cc1C)C2=O
InChIKey: COUKRPOXCKKQOU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 639.68, ALogP 5.29, HBA 8, HBD 1, PSA 124.13, QED 0.22
Compound (SMILES): CC1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1
InChIKey: ANYSOYJFYNRKSS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): COC(=O)N1CCOC(C(=O)N2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: KWKVHXIUGUDCNC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.55, ALogP 4.06, HBA 5, HBD 1, PSA 87.76, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)nc(C)cn2c1
InChIKey: MFXGXPXWPPAHRO-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.35, ALogP 4.24, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3cccc(C#N)c3)nc(C)cn2c1
InChIKey: VIZRBMGIJCAOEN-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 329.36, ALogP 3.09, HBA 5, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12
InChIKey: RBRPTFMVULVGIC-ZTIIIDENSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 246.31, ALogP 2.59, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccc2C(F)(F)F)n1
InChIKey: MMFQWTMMTFFZLP-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#Cc2ccccc2Cl)n1
InChIKey: PROXRCDCVYPCJB-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.73, ALogP 4.71, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C(=O)c2ccccc2C(=O)O)nc1
InChIKey: YCAKNQVIQPUHBT-UHFFFAOYSA-O
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.45, ALogP 2.25, HBA 5, HBD 2, PSA 91.37, QED 0.48
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccc(C(=O)c4cccs4)cc13)CNC2=O
InChIKey: VOZWUTXGVBZOLP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.51, ALogP 4.36, HBA 5, HBD 2, PSA 79.78, QED 0.4
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1cccnc1N
InChIKey: YXLPPUHLHDUZMG-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): CN1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(C)C1=O
InChIKey: VLSZBBLFPBINKZ-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 260.25, ALogP 0.83, HBA 4, HBD 1, PSA 77.92, QED 0.6
Compound (SMILES): O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: FEIITHZTAHBKBV-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 431.54, ALogP 4.1, HBA 5, HBD 0, PSA 66.65, QED 0.53
Compound (SMILES): CN1C(=O)C(=Cc2ccc(F)cc2)C(=O)N(C)C1=O
InChIKey: ZIHHXKMCERNWNB-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 262.24, ALogP 1.26, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: FGFXOLJQAAPECN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.19, ALogP 0.34, HBA 5, HBD 2, PSA 118.41, QED 0.34
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)c1nc2ccccc2s1)C3
InChIKey: FYVRQGPULACGDC-JAEJYZBISA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition of granzyme B
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 633.73, ALogP 2.38, HBA 8, HBD 4, PSA 174.87, QED 0.23
Compound (SMILES): CN1C(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N(C)C1=O
InChIKey: AQSYFFQBGWKBLD-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 288.26, ALogP 0.82, HBA 4, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: QYOPIBUYBHEQLK-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: QYOPIBUYBHEQLK-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: AIIIGKLNGWXHFW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 556.06, ALogP 4.35, HBA 6, HBD 1, PSA 87.54, QED 0.37
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIKey: GRVBENWAFTWPOR-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
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): COc1ccccc1C(=O)N(C)CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21
InChIKey: QLAFVIBLIVMHSP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.44, ALogP 5.28, HBA 6, HBD 1, PSA 80.32, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HITVJTYWBNSGGB-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 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.98, ALogP 3, HBA 5, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): CN1CCN(C(=O)N(C2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: KKYKUPVNNDIIKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 713.25, ALogP 5.26, HBA 7, HBD 0, PSA 115.38, QED 0.27
Compound (SMILES): CN1CCN(CCCNc2ncc3c(=O)c(C(N)=O)cn(-c4ccc5c(c4)CCC5)c3n2)CC1
InChIKey: UJRLDULLNVFNTH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.57, ALogP 1.42, HBA 8, HBD 2, PSA 109.38, QED 0.51
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccccc1
InChIKey: VPTICEKUNNOCJO-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.41, ALogP 5.27, HBA 5, HBD 1, PSA 71.09, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIKey: ZNGOCHGZXJBAMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.62, ALogP 3.38, HBA 6, HBD 1, PSA 109.85, QED 0.5
Compound (SMILES): NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCCN3CCOCC3)ncc2c1=O
InChIKey: DPUGIFATYUPFRA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.5, ALogP 1.11, HBA 8, HBD 2, PSA 115.37, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)[C@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: WTRWFOXPPRLKFP-XNMGPUDCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1
InChIKey: WTRWFOXPPRLKFP-BDYUSTAISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](Cc1nnn[nH]1)(C3)C2
InChIKey: YBVGWBXXKAHRFL-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.95, ALogP 3.56, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIKey: PRNXQDSSMMGBCA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.47, ALogP 2.59, HBA 3, HBD 1, PSA 55.89, QED 0.86
Compound (SMILES): CC(c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: RZSBPLRKRSPMEQ-FNPAOQGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 428.92, ALogP 3.99, HBA 6, HBD 2, PSA 111.11, QED 0.72
Compound (SMILES): CCCc1nnc(C23CC4CC(CC(C4)C2)C3)n1CC
InChIKey: NXOSTHPMZJTTDI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 273.42, ALogP 3.72, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CC(c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: QNCIPRUWKLMIFX-GWXPYHJSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 433.43, ALogP 4.26, HBA 6, HBD 1, PSA 99.08, QED 0.71
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CCNCC2
InChIKey: ZUEGJLFXFLMUCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.77, ALogP 2.79, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2
InChIKey: SKILTOYZHWNFFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.37, ALogP 3.09, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): CC(C)OC(=O)N1CCC(CCCC(=O)c2ncco2)CC1
InChIKey: BYBOSMMVYKXADB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.38, ALogP 3.28, HBA 5, HBD 0, PSA 72.64, QED 0.75
Compound (SMILES): O=C(CCCC1CCN(C(=O)OCc2ccccc2)CC1)c1ncco1
InChIKey: PULJAPNAELJFLW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.42, ALogP 4.08, HBA 5, HBD 0, PSA 72.64, QED 0.7
Compound (SMILES): O=C(CCCC1CCN(Cc2ccccc2)CC1)c1ncco1
InChIKey: FCLKNRSURZQHCN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 312.41, ALogP 3.94, HBA 4, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DSCWBCYOOWFVSG-MPBPSAADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 495.66, ALogP 3.55, HBA 5, HBD 4, PSA 115.89, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: CKMOMMWDPGJJAW-GSXCWMCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.42, ALogP 3.83, HBA 5, HBD 1, PSA 81.79, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O
InChIKey: VHJXSWUPBIHUER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.44, ALogP 4.63, HBA 4, HBD 1, PSA 72.56, QED 0.64
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)COc3ccccc3)cc1)C2
InChIKey: ZQIMURZDOWNRFP-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 574.66, ALogP 4.82, HBA 7, HBD 1, PSA 111.24, QED 0.27
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cn3nccc3C)cc1)C2
InChIKey: IDYLGFGZVZEWRS-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.65, ALogP 3.95, HBA 8, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): C[C@]12C[C@@H](Cc3ccc4nc(C(F)(F)F)ccc4c3)CC(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc3ccccc3s1)CS2
InChIKey: JRPRTXHMCGQVEK-GLGAHBAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 697.81, ALogP 5.11, HBA 8, HBD 4, PSA 154.16, QED 0.08
Compound (SMILES): C[C@]12C[C@@H](Cc3ccc4nc(C(F)(F)F)ccc4c3)CC(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)CS2
InChIKey: ZTCPVKBJBNQNHD-LZNJQUHISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 647.75, ALogP 3.95, HBA 8, HBD 4, PSA 154.16, QED 0.11
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: VLENRKZVWUVYFG-KCHLEUMXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 643.81, ALogP 2.72, HBA 7, HBD 3, PSA 152.79, QED 0.15
Compound (SMILES): Cn1c(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
InChIKey: YNTDJVDACAMARL-RSEQLOHWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 586.7, ALogP 1.34, HBA 7, HBD 4, PSA 166.51, QED 0.11
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: QINNOQKHPLWGBK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.78, ALogP 4.81, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: YNNAVLGZRMNKDA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.77, ALogP 4.03, HBA 3, HBD 1, PSA 59.16, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C
InChIKey: WOCMJHHMRBNNDJ-AABGKKOBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.55, ALogP 2.06, HBA 5, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(F)cc2s1
InChIKey: AHPOLLQLTFYHDQ-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 567.69, ALogP 2.19, HBA 7, HBD 5, PSA 153.3, QED 0.1
Compound (SMILES): Cc1ncccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: MEXLSXFKAINFGO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 334.21, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(OC)cc2s1
InChIKey: AWDHQUNSUCYGTH-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 579.73, ALogP 2.06, HBA 8, HBD 5, PSA 162.53, QED 0.09
Compound (SMILES): COc1ccc(N2C(=O)[C@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-XNMGPUDCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2ccncc2)c1Cl
InChIKey: ABEAMHXQMMOZEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)cc1
InChIKey: GLSSNBLKKWINSD-JDXGNMNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: QXZBMSIDSOZZHK-DOPDSADYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1619.88
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIKey: SOEJVUNILPDXNW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 458.58, ALogP 2.78, HBA 4, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): CCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIKey: COKGNASNCZQRRM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444.55, ALogP 2.39, HBA 4, HBD 1, PSA 72.96, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIKey: ZZSGJRBLEPZHBD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458.58, ALogP 2.78, HBA 4, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](CC(=O)O)(C3)C2
InChIKey: RKNILYVZCIUTKZ-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.92, ALogP 4.28, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: NZTRQHGFMLPOCY-DHYDJSQFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.46, ALogP 3.37, HBA 6, HBD 1, PSA 99.08, QED 0.85
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(CCCC(=O)c2ncco2)CC1
InChIKey: MNOWNWUWCJPAEA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.43, ALogP 3.7, HBA 4, HBD 0, PSA 63.41, QED 0.75
Compound (SMILES): CC(C)C(=O)N1CCC(CCCC(=O)c2ncco2)CC1
InChIKey: QMHUPJANSWIGJK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.38, ALogP 2.92, HBA 4, HBD 0, PSA 63.41, QED 0.76
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(CCCC(=O)c2ncco2)CC1
InChIKey: OGOYBGWKIXGGGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.43, ALogP 2.48, HBA 5, HBD 0, PSA 80.48, QED 0.72
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: NJMRZSKWGQAAIB-DVUKNSKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 481.64, ALogP 3.16, HBA 5, HBD 4, PSA 115.89, QED 0.39
Compound (SMILES): O=C(CCCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ncco1
InChIKey: IGWNUCFVHVJGLS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.51, ALogP 3.31, HBA 5, HBD 0, PSA 80.48, QED 0.61
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BASSZBBHUWOXEB-XENOMVGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.6, ALogP 3.28, HBA 5, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1OC1CCCC1
InChIKey: CJEBIXGBJRZHPH-ZROIWOOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.38, ALogP 3.34, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIKey: ARJGUVIAPHIKLE-POHAHGRESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.29, ALogP 2.03, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1)C2
InChIKey: KMJMTGRDBYDENY-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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 558.66, ALogP 4.99, HBA 6, HBD 1, PSA 102.01, QED 0.29
Compound (SMILES): C[C@]12C[C@@H](Cc3ccccc3)CC(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)CS2
InChIKey: FDQWWKDWAOTARD-NUDCOPPTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.7, ALogP 2.39, HBA 7, HBD 4, PSA 141.27, QED 0.16
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S
InChIKey: XWXASULPQVFPEN-XFFZJAGNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 295.39, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): NCCNc1cccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1
InChIKey: LPMRHUQKAWFYJW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.83, ALogP 3.91, HBA 5, HBD 3, PSA 75.86, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@H](N)Cc3cc4ccccc4[nH]3)CC(=O)N21)C(=O)c1nccs1
InChIKey: PXCGDNSZEVZGDM-MXNKGDRCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 593.71, ALogP 0.33, HBA 8, HBD 6, PSA 203.39, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): CCc1ccc(-c2c(-c3cnc(C)[nH]3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: HPOCEHFOBYUUJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 363.85, ALogP 5.11, HBA 2, HBD 2, PSA 61.54, QED 0.53
Compound (SMILES): CCc1ccc(-c2c(-c3cnc(C)[nH]3)c(=O)[nH]c3ccc(C#N)cc23)cc1
InChIKey: CJOKUBRCAVWYRX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 354.41, ALogP 4.33, HBA 3, HBD 2, PSA 85.33, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: VLEHNYPRKMRONT-KVSWJAHQSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.85, ALogP 5.42, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): CCOC(=O)c1csc(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
InChIKey: LPKAGHKXANUXHY-ZVDOUQERSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 571.7, ALogP 1.07, HBA 9, HBD 5, PSA 179.6, QED 0.07
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1ccccn1
InChIKey: MUPVIGHETAMQEU-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 493.61, ALogP 0.83, HBA 6, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: RFKDHOWUSOAINF-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2)c1Cl
InChIKey: RCIDIXQUENQDNI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2ccccc2Oc2cccnc2)c1Cl
InChIKey: SJYHSTPOBFAJMD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 412.28, ALogP 5.37, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](/C(N)=N/O)(C3)C2
InChIKey: QGTLXYMZZZDJFY-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.93, ALogP 3.55, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): O=c1cccc2n1CC13CNCC21C3
InChIKey: BCKYGOTUAXRCJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 188.23, ALogP 0.09, HBA 3, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): CN(C(=O)NC1CCN(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: DXFTYTLVZLUFBU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.52, ALogP 2, HBA 4, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): CC(c1nc(-c2ccc(Br)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: ARUBVTIYLAAKSF-CWCYIFMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.71, ALogP 5.38, HBA 4, HBD 1, PSA 64.94, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](c1ccno1)(C3)C2
InChIKey: PLQQJMFGNKDHGI-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.93, ALogP 4.75, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC(c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: NXANXASTLLXRLG-CWCYIFMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.25, ALogP 5.27, HBA 4, HBD 1, PSA 64.94, QED 0.8
Compound (SMILES): CC(c1nc(-c2ccc(C(F)(F)F)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: GMYNLWIEEQKIPR-CWCYIFMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.81, ALogP 5.64, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): O=C(CCCC1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ncco1
InChIKey: MYPCWEUBIONRME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.48, ALogP 3.27, HBA 5, HBD 0, PSA 80.48, QED 0.66
Compound (SMILES): O=C(CCCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ncco1
InChIKey: FOJVBZBEEPVYPB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 362.45, ALogP 3.13, HBA 5, HBD 0, PSA 80.48, QED 0.71
Compound (SMILES): O=C1CC(c2cccc(-n3nncc3CO)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: MQFUNZCPKOUHQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.46, ALogP 3.47, HBA 7, HBD 3, PSA 112.63, QED 0.32
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KEECVFSLFKSVBD-LRAXRWESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 482.58, ALogP 2.89, HBA 5, HBD 4, PSA 127.17, QED 0.41
Compound (SMILES): O=C(CCCC1CCN(C(=O)CCC2CCCCC2)CC1)c1ncco1
InChIKey: OFYUHKXWTJTAPC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.5, ALogP 4.63, HBA 4, HBD 0, PSA 63.41, QED 0.63
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: VXOIRRPDOYHHNF-ZWANYAMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 528.69, ALogP 5.05, HBA 4, HBD 3, PSA 89.87, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)/C(=N\O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: DDCFMVJIAYONGG-GXVXDJONSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha kinase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 555.68, ALogP 5.16, HBA 8, HBD 2, PSA 101.21, QED 0.18
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: ONQABYHFFGWLSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.57, ALogP 3.4, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC1CCCC1
InChIKey: GQJHWMYVTJNHSW-DHDCSXOGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.49, ALogP 3.3, HBA 6, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=S
InChIKey: FNSPIYWXLTXJCK-XFFZJAGNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.39, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC1CCCC1
InChIKey: KUIMWRVERMTQQW-GDNBJRDFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.48, ALogP 3.85, HBA 5, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC3CCCC3)c2)SC1=S
InChIKey: BLKBSWZKFSRGMD-ATVHPVEESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.52, ALogP 4.4, HBA 5, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccc(N4CCCCC4)c3)n2)c1
InChIKey: VQHKIRHDFZUMCY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.88, ALogP 5.53, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccc(N4CCOCC4)c3)n2)c1
InChIKey: MWFXGZDXDDTAOV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.85, ALogP 4.38, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCOc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: XDGJULCHQKKSJH-IHPCNDPISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.66, ALogP 0.74, HBA 8, HBD 4, PSA 170.81, QED 0.13
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: ASYDVLCYGJHGKC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.77, ALogP 4.21, HBA 4, HBD 1, PSA 71.78, QED 0.59
Compound (SMILES): Cc1cccc(-c2c(-c3cc(C)no3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: OURNGOXQHDKJJK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.81, ALogP 5.12, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): Cc1cc(-c2c(C3=CCCCCC3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: GSQRZAKCDMEPEX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.84, ALogP 5.49, HBA 3, HBD 1, PSA 58.89, QED 0.66
Compound (SMILES): Cc1cc(-c2c(C3CCCCC3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: TVDGQKBHLVGURJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.83, ALogP 5.19, HBA 3, HBD 1, PSA 58.89, QED 0.7
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccn1C
InChIKey: AZDLSQYZJKUEPP-ZCNNSNEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.62, ALogP 0.17, HBA 7, HBD 5, PSA 158.23, QED 0.12
Compound (SMILES): Cc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1C
InChIKey: RATNEBASRULBQD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.25, ALogP 4.8, HBA 4, HBD 1, PSA 42.74, QED 0.74