lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ncc2c(-c3ccc(OC)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: RROWXJNEWORONQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.47, ALogP 3.06, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CNc1ncc2c(-c3cccc(OC)c3)nn(CC3CCC(N)CC3)c2n1
InChIKey: JUQPSUXJSPFYGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.47, ALogP 3.06, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CNc1ncc2c(-c3ccccc3OC)nn(CC3CCC(N)CC3)c2n1
InChIKey: FKBYTGDPKDUXOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.47, ALogP 3.06, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CNc1ncc2c(-c3ccc(C(F)(F)F)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: HDAXKYDWUMHJMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.44, ALogP 4.07, HBA 6, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: UGZQRISUXQPPHS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.58, ALogP 1.7, HBA 6, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: PMRJMYCLQDPGBL-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.6, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1SCCC#N
InChIKey: CXZJEHOMRXHURM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki = 37520 nM (pChEMBL 4.429999828338623)
Descriptors: MW 304.35, ALogP 3.56, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1SCCC#N
InChIKey: BRONXUYRXDWEOW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.73, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1SCCC#N
InChIKey: OFIYQMZOBQYYFZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human N-myristoyltransferase 2 using human pp60Src92-16 amino acids) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.8, ALogP 4.07, HBA 5, HBD 0, PSA 62.98, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(C#N)CC2)cc1
InChIKey: HAUALKSCXFKSJA-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.51, ALogP 3.36, HBA 5, HBD 0, PSA 56.57, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(C(F)(F)F)CC2)cc1
InChIKey: GTIUYPCJWSWTAF-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.5, ALogP 4.4, HBA 4, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)CC2)cc1
InChIKey: FYNKTKAUIWKPFC-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCCC(F)(F)C2)cc1
InChIKey: DBSXGPWKFOLBKY-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)C2)cc1
InChIKey: ZXQJVMUAYSKASR-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.45, ALogP 3.46, HBA 4, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: MQROJBFPDOVWEY-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.52, ALogP 2.29, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIKey: NZVJHOMPLGFESX-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.49, ALogP 2.83, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: YOCOSWMTTVZEPP-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.59, ALogP 3.72, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: GPRZKJOBKPNJPG-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.62, ALogP 3.64, HBA 6, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: TXUQRJZCUVIQAO-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.56, ALogP 3.17, HBA 6, HBD 0, PSA 66.23, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccn3C)CC2)cc1
InChIKey: BMCRIVSNCITINR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 452.6, ALogP 2.92, HBA 6, HBD 0, PSA 58.02, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: BJZLZNTUAFMKOC-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.68, ALogP 4.8, HBA 6, HBD 0, PSA 53.09, QED 0.31
Compound (SMILES): COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: ZPGZREGNFRDDSM-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.52, ALogP 2.51, HBA 6, HBD 0, PSA 62.32, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: OXYHPPLQRMOLJS-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.55, ALogP 2.9, HBA 6, HBD 0, PSA 62.32, QED 0.45
Compound (SMILES): CC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: LDBRFLXYGOYTBE-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.6, ALogP 3.53, HBA 6, HBD 0, PSA 62.32, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccccc3)CC2)cc1
InChIKey: GRFZPGMCACWDHE-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 465.59, ALogP 3.94, HBA 6, HBD 0, PSA 62.32, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)Oc3ccc(F)cc3)CC2)cc1
InChIKey: IGSJOLHJKRUAEV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 483.58, ALogP 4.08, HBA 6, HBD 0, PSA 62.32, QED 0.4
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccccc3)n2)nc2ccccc21
InChIKey: XZWBCWGUXRTCRD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: AYDBKOFFSNZNIW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 4.08, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(Cl)cc3)n2)nc2ccccc21
InChIKey: MLYOBUVJVMVCCI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.8, ALogP 4.43, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)nc2ccccc21
InChIKey: JHACYRDRFCKQIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 3.61, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: ZXBGDMYNCLFGDV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 385.34, ALogP 3.48, HBA 3, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCNC2)CC1
InChIKey: GQDSQCQJLXEXKL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 371.31, ALogP 3.14, HBA 3, HBD 2, PSA 47.61, QED 0.86
Compound (SMILES): CCN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: MLZKBOIYCFMLEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.37, ALogP 3.87, HBA 3, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CCN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: MLZKBOIYCFMLEI-OAHLLOKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 399.37, ALogP 3.87, HBA 3, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1
InChIKey: XJDNAMFCUOWNRL-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.44, ALogP 5.06, HBA 3, HBD 1, PSA 38.82, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1
InChIKey: AYGDAGGEXLYLEB-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 425.4, ALogP 4.26, HBA 3, HBD 1, PSA 38.82, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CCc3ccccc3)C2)CC1
InChIKey: GRDNNNQJCZJMHL-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 475.46, ALogP 5.1, HBA 3, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CCCc3ccccc3)C2)CC1
InChIKey: LHNFCNUXICTTPA-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: OULRKKBJQGZFKL-HNNXBMFYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.38, ALogP 4.02, HBA 3, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): CC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: MRWPMHPRTUDIMC-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.39, ALogP 4.26, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: HTDQROHVXBFUTQ-HNNXBMFYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.92, ALogP 3.5, HBA 3, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: OPWYDQPIOWOAOA-HNNXBMFYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.93, ALogP 4.38, HBA 3, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: XFVGWEJQGGMTKW-HNNXBMFYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.93, ALogP 4.38, HBA 3, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1Cl
InChIKey: UYGVZNATVIIKQC-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 390.96, ALogP 3.67, HBA 3, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: BODDKEARCIYMET-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.93, ALogP 3.36, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: XOFURTMJFUZZKK-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.93, ALogP 3.36, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: IDIFNRFDYWJENT-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 421.38, ALogP 3.47, HBA 3, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: WWOUDWIOTMVQOQ-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.48, ALogP 3.73, HBA 3, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: LHBZPIMWVGKCEK-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.48, ALogP 3.73, HBA 3, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)c1
InChIKey: MSJRIDQJDXRWJK-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.5, ALogP 2.58, HBA 4, HBD 1, PSA 62.61, QED 0.89
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1
InChIKey: PHAVFJLCBQJVDF-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.5, ALogP 2.58, HBA 4, HBD 1, PSA 62.61, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: RLKNKLPRFIBHAS-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.49, ALogP 2.71, HBA 3, HBD 1, PSA 38.82, QED 0.91
Compound (SMILES): CCN1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: GRFCHFVLEURDEF-OAHLLOKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.34, ALogP 2.86, HBA 4, HBD 1, PSA 48.05, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@H]2CN(C3CC3)CCO2)CC1
InChIKey: IXACLKNSEGSKGF-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.35, ALogP 3.01, HBA 4, HBD 1, PSA 48.05, QED 0.82
Compound (SMILES): CC(C)N1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: ZNBMAQXAVPNARC-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.37, ALogP 3.25, HBA 4, HBD 1, PSA 48.05, QED 0.82
Compound (SMILES): CCN1CCNC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: LYVSDTIOGHBKGO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.35, ALogP 2.44, HBA 4, HBD 2, PSA 50.85, QED 0.82
Compound (SMILES): CC(C)N1CCN[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: JLIQXCXVUXMOQX-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 414.38, ALogP 2.83, HBA 4, HBD 2, PSA 50.85, QED 0.8
Compound (SMILES): CCN1CCC[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: USNLEYVXXNQTEL-CQSZACIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.35, ALogP 3.4, HBA 3, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): CCN1CCOC(C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: NMHTYHFKNNSTEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.32, ALogP 2.39, HBA 4, HBD 1, PSA 65.12, QED 0.82
Compound (SMILES): CCN1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: ZROZNHFYOJBHID-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.34, ALogP 1.96, HBA 4, HBD 2, PSA 67.92, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@H]2CN(C3CC3)CCN2)CC1
InChIKey: GZJSBOQLHKXVLJ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.35, ALogP 2.11, HBA 4, HBD 2, PSA 67.92, QED 0.78
Compound (SMILES): CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: OOGWCCRYNCAIBK-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.36, ALogP 2.35, HBA 4, HBD 2, PSA 67.92, QED 0.78
Compound (SMILES): CN1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: AGOIHCOCOBMQTP-OAHLLOKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.31, ALogP 1.57, HBA 4, HBD 2, PSA 67.92, QED 0.79
Compound (SMILES): CN1CCN(C)C(C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: FFSBKRCHCOOLJT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 414.34, ALogP 1.92, HBA 4, HBD 1, PSA 59.13, QED 0.8
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: SSWDFFYWXHKOMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.6, ALogP 5.06, HBA 6, HBD 2, PSA 81.65, QED 0.37
Compound (SMILES): CNc1ncc2c(-c3ccc(-c4ccccc4)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: UOYIIWVJEPEEOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.54, ALogP 4.72, HBA 6, HBD 2, PSA 81.65, QED 0.5
Compound (SMILES): CNc1ncc2c(-c3cccnc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: RJSUQBZTJGZMTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.43, ALogP 2.45, HBA 7, HBD 2, PSA 94.54, QED 0.76
Compound (SMILES): CNc1ncc2c(-c3ccc(F)nc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: ADELQQCPARGKLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.42, ALogP 2.59, HBA 7, HBD 2, PSA 94.54, QED 0.7
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: ISZNFBSZRWOLFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.55, ALogP 1.86, HBA 9, HBD 3, PSA 109.81, QED 0.57
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: ZICDFYRPBWSYAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.57, ALogP 2.46, HBA 8, HBD 3, PSA 96.92, QED 0.58
Compound (SMILES): CN(C)c1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: KHEFYARXAMKJDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.47, ALogP 3.08, HBA 6, HBD 1, PSA 72.86, QED 0.78
Compound (SMILES): CCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: MQWWFFUKPGKZQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.5, ALogP 3.83, HBA 6, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): CCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: JHLDSSUQVZCRDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 378.52, ALogP 4.22, HBA 6, HBD 2, PSA 81.65, QED 0.6
Compound (SMILES): CCCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: JZBDNDJNPAVSSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.55, ALogP 4.61, HBA 6, HBD 2, PSA 81.65, QED 0.55
Compound (SMILES): CC(C)Nc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: DVHKNGCCUGNVQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.5, ALogP 3.83, HBA 6, HBD 2, PSA 81.65, QED 0.72
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NC4CCC4)nc32)CC1
InChIKey: NKPYAWCAMKAQPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.51, ALogP 3.98, HBA 6, HBD 2, PSA 81.65, QED 0.7
Compound (SMILES): COCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: FWKPMQSKTCDKAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.5, ALogP 3.07, HBA 7, HBD 2, PSA 90.88, QED 0.61
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCCN4CCOCC4)nc32)CC1
InChIKey: BXLNUAFWSAKMDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.6, ALogP 3.15, HBA 8, HBD 2, PSA 94.12, QED 0.51
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCc4ccccc4)nc32)CC1
InChIKey: GPXJRVLKUZJOES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.54, ALogP 4.62, HBA 6, HBD 2, PSA 81.65, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncc3c(-c4ccccc4)nn(CC4CCC(N)CC4)c3n2)cc1
InChIKey: RQLIPWFEJMTOJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.57, ALogP 4.63, HBA 7, HBD 2, PSA 90.88, QED 0.43
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCc4ccccc4)nc32)CC1
InChIKey: QJLMOARFSPIREY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.57, ALogP 4.67, HBA 6, HBD 2, PSA 81.65, QED 0.45
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: YKSFAELRDYTAHZ-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.63, ALogP 3.03, HBA 9, HBD 3, PSA 109.81, QED 0.44
Compound (SMILES): N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)nc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: DNXCFFPPWFGXKA-ALOJWSFFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 525.71, ALogP 3.86, HBA 9, HBD 3, PSA 109.81, QED 0.28
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: KSZDMKRJEQNXAQ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.65, ALogP 3.63, HBA 8, HBD 3, PSA 96.92, QED 0.44
Compound (SMILES): N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)cc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: FAOUZNFWHWLTIC-YOCNBXQISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 524.72, ALogP 4.47, HBA 8, HBD 3, PSA 96.92, QED 0.28
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(F)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: OGEBRHQLRGFBNV-RZDIXWSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.51, ALogP 4.36, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): N[C@H]1CC[C@H](Cn2nc(-c3ccc(F)cc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: VXENEMCDVCFWGW-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.59, ALogP 5.19, HBA 6, HBD 2, PSA 81.65, QED 0.36
Compound (SMILES): CCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: HJPYUWOIOYQZJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 236.23, ALogP 0.51, HBA 4, HBD 2, PSA 95.93, QED 0.81
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(O)c(Cl)c3)n2)nc2ccccc21
InChIKey: MQKRJXAMWDNEQQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.8, ALogP 4.13, HBA 6, HBD 2, PSA 75.86, QED 0.54
Compound (SMILES): COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1O
InChIKey: YVQWJUWRPUTYMY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 347.38, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: INVYTVJSPDWQAX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 4.17, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: QYUAAGZZXLCOSX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 331.38, ALogP 3.78, HBA 6, HBD 1, PSA 64.86, QED 0.62
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(O)cc3)n2)nc2ccccc21
InChIKey: AIOUPIKZGJLTGH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.57
Compound (SMILES): Cn1c(-c2ccnc(Nc3cccc(O)c3)n2)nc2ccccc21
InChIKey: UCVQLBSVUSGATC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cn1c(=O)c2ccc(-c3nc4ccccc4n3C)nc2n(C)c1=O
InChIKey: JQGGHSNULNGIAQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B using tetra(LRRWSLG) as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 1.19, HBA 7, HBD 0, PSA 74.71, QED 0.53
Compound (SMILES): CC(C)CCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: XDLZEYWTUFKVLJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 250.25, ALogP 0.76, HBA 4, HBD 2, PSA 95.93, QED 0.84
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC(F)F)cc(=O)oc2[nH]1
InChIKey: CXWCPIWRMMMGLD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 272.21, ALogP 0.76, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)c2c(CCC3CCC3)cc(=O)oc2[nH]1
InChIKey: JDQWWGPAMKFJTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.26, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC3CC3)cc(=O)oc2[nH]1
InChIKey: NFKAIVQHKVWFQF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.26, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 276.29, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): C[C@@]12CCC[C@]3(C)C(=O)O[C@H](C[C@@]4(CO4)[C@]1(O)CCc1ccoc1)[C@H]23
InChIKey: TYPXWADRUZBXSO-FHZWTMRJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 2.85, HBA 5, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 7.998 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.59, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): CCc1ccc(O[C@H](CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: KEUWMDZMXVQKJB-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.6, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CCCC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 7227.7 nM (pChEMBL 5.139999866485596)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 7046.93 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): CC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 5069.91 nM (pChEMBL 5.289999961853027)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn([C@H](C)c2ccccc2)c1=O
InChIKey: JPZWIGDPGASOSL-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.57, ALogP 4.48, HBA 6, HBD 1, PSA 86.35, QED 0.46
Compound (SMILES): CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1
InChIKey: QEHZSWMEWAMTLL-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.61, ALogP 6.55, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: WRGSHXQBWJUKQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.51, ALogP 3.41, HBA 6, HBD 2, PSA 66.49, QED 0.7