lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC1CCCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21
InChIKey: NEMWODFZWVJHSL-YZSQISJMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 408.54, ALogP 5.23, HBA 4, HBD 0, PSA 43.29, QED 0.46
Compound (SMILES): COC(=O)N1CCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21
InChIKey: SHARLZVPHXBHLQ-OEAKJJBVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.46, ALogP 3.55, HBA 5, HBD 0, PSA 63.6, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(O)CC3)CC2
InChIKey: KVNUZHZCPXXATF-LPYMAVHISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.43, ALogP 3.4, HBA 4, HBD 1, PSA 54.29, QED 0.68
Compound (SMILES): OC1CCc2ccc(/N=C/N3CCc4ccccc4C3)cc21
InChIKey: NRDCOYNEQGSTGB-DEDYPNTBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.38, ALogP 3.38, HBA 2, HBD 1, PSA 35.83, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(OC(C)=O)CC3)CC2
InChIKey: FJNBHLSWNGPZQQ-ZVHZXABRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.47, ALogP 3.97, HBA 5, HBD 0, PSA 60.36, QED 0.44
Compound (SMILES): CC(=O)OC1CCc2ccc(/N=C/N3CCc4ccccc4C3)cc21
InChIKey: NIBSKZAKNHPDAI-HYARGMPZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.42, ALogP 3.96, HBA 3, HBD 0, PSA 41.9, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C1SCCSC1CC3)CC2
InChIKey: DDGNZGCNNSGECT-MFKUBSTISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.63, ALogP 5.26, HBA 5, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CCCCSC1=CCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21
InChIKey: KOZRBQCYGNKIJD-YZSQISJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.59, ALogP 5.85, HBA 4, HBD 0, PSA 34.06, QED 0.3
Compound (SMILES): CCCCSC1CCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21
InChIKey: FRMIPKWMBQUOCY-YZSQISJMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.61, ALogP 5.94, HBA 4, HBD 0, PSA 34.06, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(O)CCCC3)CC2
InChIKey: LPLBLTITXDCEAW-BUVRLJJBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.49, ALogP 4.18, HBA 4, HBD 1, PSA 54.29, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C1SCCSC1C3)CC2
InChIKey: IVOXPEAHOOVZCL-ZVHZXABRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.61, ALogP 4.87, HBA 5, HBD 0, PSA 34.06, QED 0.51
Compound (SMILES): CC(=O)OC1CCc2ccc(/N=C/N(C)Cc3ccccc3)cc21
InChIKey: LGWSPIADNFUMJB-KGENOOAVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.41, ALogP 4.03, HBA 3, HBD 0, PSA 41.9, QED 0.47
Compound (SMILES): CN(/C=N/c1ccc2c(c1)C(O)CC2)Cc1ccccc1
InChIKey: PCAYXHCOLDZGEL-CPNJWEJPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.37, ALogP 3.46, HBA 2, HBD 1, PSA 35.83, QED 0.69
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc2c(c1)CN=N2
InChIKey: JKYZONHPYXHZHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 3.28, HBA 7, HBD 2, PSA 96.56, QED 0.74
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: OGYIIVAGLQNZRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 2.56, HBA 6, HBD 3, PSA 100.52, QED 0.52
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MANDXCXRMDOQBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.8, ALogP 4.35, HBA 5, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: MNCGWHHPXZQUQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.8, ALogP 4.35, HBA 5, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: IQOMPPZZBVEULS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.25, ALogP 3.99, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccncc3)ncn2C)cc1OC
InChIKey: NBLCRYNLAHMCIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.41, ALogP 2.7, HBA 7, HBD 2, PSA 90.3, QED 0.67
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIKey: IVVUEJITPKKCOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.35, ALogP 4.72, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RVGGSPYQXPOZQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.35, ALogP 4.72, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2c(NCc3ccncc3)ncn2C)cc1C(F)(F)F
InChIKey: MRYABPQQMFYZQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.38, ALogP 4.01, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2c(NCc3ccncc3)ncn2C)ccc1C(F)(F)F
InChIKey: MZHJFERNDUVHJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.38, ALogP 4.01, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2c(NCc3ccncc3)ncn2C)c(F)c1
InChIKey: BBLPZQRAXIPHJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.37, ALogP 3.13, HBA 5, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: VRPBUANPRQENCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.39, ALogP 2.09, HBA 7, HBD 2, PSA 90.3, QED 0.7
Compound (SMILES): Cn1ncc(NCc2cccnc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YCUHTMPWTWROKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1ncc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: BWGFZDUSGNRJEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.4, ALogP 4.07, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1ncc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: USCADKPEUOMTCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.4, ALogP 4.07, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1ncc(NCc2cccnc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: XLKYTCIJAAWWRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XZVLUSFJLPHOIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: KDICQMGDECIGIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MCIJHEGABQVOTC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 391.35, ALogP 3.58, HBA 6, HBD 2, PSA 81.07, QED 0.67
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: GBUJHSNYIQJPHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 391.35, ALogP 3.58, HBA 6, HBD 2, PSA 81.07, QED 0.67
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: RSUAWITYBKYTAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.8, ALogP 3.33, HBA 5, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1cccc(Cl)c1
InChIKey: IGVLMEMISFSSAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 341.8, ALogP 3.33, HBA 5, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: YBLAYGHYSZAEPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 363.47, ALogP 3.98, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)c2c(NCc3ccncc3)cnn2C)cc1
InChIKey: DLYDQCVZBQEHHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 349.44, ALogP 3.8, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: SEOMBCRGSYUWGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 4.35, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XWUDTHGOGXCUTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.47, HBA 6, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: AMRWJLPRILFZMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.27, HBA 5, HBD 2, PSA 71.84, QED 0.49
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1cnc2ccccc2c1
InChIKey: RKOKKJNHWVYIIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OJRJMVSTODBILF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 409.8, ALogP 4.35, HBA 5, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: CNWRDLKCPGZLLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 409.8, ALogP 4.35, HBA 5, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: SQWAVDLFFUTGHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.25, ALogP 3.99, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccncc3)cnn2C)cc1OC
InChIKey: TXLNOFRGNOWXJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 367.41, ALogP 2.7, HBA 7, HBD 2, PSA 90.3, QED 0.67
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIKey: CXDIVNNNEZJXQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.35, ALogP 4.72, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cn1ncc(NCc2ccncc2)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TVJVGUKOYAEUMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 443.35, ALogP 4.72, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2c(NCc3ccncc3)cnn2C)cc1C(F)(F)F
InChIKey: APNXAJAHRAPJHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 389.38, ALogP 4.01, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2c(NCc3ccncc3)cnn2C)ccc1C(F)(F)F
InChIKey: YSSBFDUPJYHIMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 389.38, ALogP 4.01, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: WXIOZJSXVMCDEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.34, ALogP 4.26, HBA 5, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WJZJOYFICBHWRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 376.34, ALogP 4.26, HBA 5, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LOIFMQKKMVMVNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.34, ALogP 4.14, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: HIVRIAMFVGJSGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.34, ALogP 4.14, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: PDUJWTVHHXPQBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.79, ALogP 3.9, HBA 5, HBD 2, PSA 80.05, QED 0.73
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1cccc(Cl)c1
InChIKey: FVAVGHXTOCNEKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.79, ALogP 3.9, HBA 5, HBD 2, PSA 80.05, QED 0.73
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: YCJDQCDOTIDSLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.45, ALogP 4.54, HBA 5, HBD 2, PSA 80.05, QED 0.69
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)C)cc1
InChIKey: PIBAKCCNJIPSDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.42, ALogP 4.37, HBA 5, HBD 2, PSA 80.05, QED 0.69
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UOAPHRSOMLIDOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.91, HBA 5, HBD 2, PSA 80.05, QED 0.49
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: RXWVDHALDQUGME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 5.03, HBA 6, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: CGRNNVQFCDLQJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 4.83, HBA 5, HBD 2, PSA 80.05, QED 0.47
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1cnc2ccccc2c1
InChIKey: UDHKODIVPIKFSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 359.39, ALogP 3.79, HBA 6, HBD 2, PSA 92.94, QED 0.56
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IYVRPMQBHXYLDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.78, ALogP 4.91, HBA 5, HBD 2, PSA 80.05, QED 0.62
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: HLWIAHUAIKIPCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.78, ALogP 4.91, HBA 5, HBD 2, PSA 80.05, QED 0.62
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: GVMTUQKVHOPKJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.23, ALogP 4.55, HBA 5, HBD 2, PSA 80.05, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2c(C)noc2NCc2ccncc2)cc1OC
InChIKey: JYKRAJBOTRDTFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 368.39, ALogP 3.26, HBA 7, HBD 2, PSA 98.51, QED 0.66
Compound (SMILES): Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIKey: FYOXMWPWEHESMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.33, ALogP 5.28, HBA 5, HBD 2, PSA 80.05, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2c(C)noc2NCc2ccncc2)ccc1C(F)(F)F
InChIKey: YIPHKADDOQHJNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.37, ALogP 4.57, HBA 5, HBD 2, PSA 80.05, QED 0.67
Compound (SMILES): CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: TUAVLJUMDKFUGC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.08, ALogP 3.43, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 4049.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YGRCUVJOPKKCTH-PGLCTWMWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1889.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DSTSETSWKNIEJI-UAEPIRMISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1617.89
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AQWCJJKYINAYIM-QIRMFHLNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1659.92
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JFWAFYNFTBNEPH-XATDXXKLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1503.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DLWYUPDEKJPZJI-DVERMALCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1737.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WPFCARKDHPYKKW-DVERMALCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1737.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JKFWONLWKVRWQV-FGYHNYNQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1721.99
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1Cl)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: PEYQPRCBINGTPU-JVUCNSHFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1771.45
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)ccc1N
InChIKey: JKORLVVUUQYYKG-UDRJPQHCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1751.04
Compound (SMILES): COc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)ccc1N
InChIKey: NJQZYRNTYWGSOM-YRAUZQMRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1767.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCCC(N)C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DMVKXHFYPGPOPK-VNCCADGWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1743.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1Cc2ccccc2N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: BSFDZORNIDYJQQ-DFIUBYNJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1763.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: UAGOKIHKMPQLOZ-UAWNQZSRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1840.13
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: CUYVVUGLFUIZAZ-YYRKZZGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at farnesoid x receptor(unknown origin)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 739.03, ALogP 9.06, HBA 9, HBD 3, PSA 127.21, QED 0.19
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: BYVUBCIRZIXXCV-OZCJWKDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 725.01, ALogP 8.67, HBA 9, HBD 3, PSA 127.21, QED 0.2
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PXPJNODBJLYKEH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.6, ALogP 4.09, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: MDFMAFZXRKAGSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.55, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: LZLLKQXYUHPGJX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.58, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: VSKHNFVXDUFSED-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CBDBSQHFOYMVSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: OLBUIUMBELECFX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 429.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccn2)cc1
InChIKey: OZYUREVOISPBMC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 429.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccnc2C)cc1
InChIKey: BEYXVJNYFYLBFA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1
InChIKey: XWNWLWRJRXDQCE-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 432.56, ALogP 6.48, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ncccc2C)cc1
InChIKey: QILNMAWCXJRWBW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)nc2)cc1
InChIKey: HKXZXKAUJQUEPY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccsc2)c1
InChIKey: NAMKLBHSYDFYSO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccs2)c1
InChIKey: GILNREMWBDGIQX-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccco2)c1
InChIKey: OBKIMSJWEBCQKF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.52, ALogP 6.07, HBA 4, HBD 1, PSA 68.9, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1
InChIKey: KZAXXZUCCUNGNL-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccnc2)c1
InChIKey: QNTSQSFJMIOVQR-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccncc2)c1
InChIKey: OAZGGHCYFQETEG-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccc(C)n2)cc1
InChIKey: NXEIMMLJKNNQSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1
InChIKey: AMPYGPPEIAEMQM-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 439.58, ALogP 5.93, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cn2)cc1
InChIKey: SFODCVREAVNNRI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 443.96, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccnn2C)cc1
InChIKey: QCMHJYAOXMNKIV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.93, ALogP 2.89, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): CCn1nccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: VOFLUAZLQQRZGH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.96, ALogP 3.38, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2nccs2)c1
InChIKey: YKCDMDXQGXHXPW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.58, ALogP 5.93, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cocn2)c1
InChIKey: YLFNNNXHMYFDOH-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ncco2)c1
InChIKey: ZDPYRQHDVDJEMD-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: PHVHNSMKCROBSA-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.94, ALogP 5.96, HBA 4, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: AIUXBXGPPYWHFP-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 473.49, ALogP 6.33, HBA 4, HBD 1, PSA 68.65, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1
InChIKey: GYZNATQOXOBZSD-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 447.58, ALogP 6.13, HBA 4, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: JUWZDSPINIDMLW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.52, ALogP 6.58, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21
InChIKey: JHAMQIVMKUUJEW-LCRMFQSCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 775.79, ALogP 1.37, HBA 14, HBD 7, PSA 233.41, QED 0.17
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)C(C)C3)c(F)c21
InChIKey: LMEWEHRJKKRTIA-DRCRQGKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 807.8, ALogP 1.9, HBA 14, HBD 7, PSA 233.41, QED 0.17
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: PHXVNJIZJDSSBF-FOXVTWHPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 787.8, ALogP 1.68, HBA 14, HBD 7, PSA 233.41, QED 0.17