lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OC2CCCc3nc(-c4ccc(C)cc4)sc32)cc1
InChIKey: RDGSLINMZIQBIF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.56, ALogP 6.16, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OC2CCCC2)cc1
InChIKey: SPFDBRKOJGXYJM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 272.34, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@@H]1C(=O)O
InChIKey: KWFJLSULJSAXSS-DNVCBOLYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.78, ALogP 5.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)O
InChIKey: KWFJLSULJSAXSS-HNAYVOBHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 24490 nM (pChEMBL 4.610000133514404)
Descriptors: MW 394.78, ALogP 5.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC#CC(c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)C1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CC#C[C@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-RHSMWYFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 7058 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CC#C[C@@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-WMLDXEAASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: XXAFHXCSFOSWED-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 593.58, ALogP 4.05, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: BVXUWROVWQGLOC-VQCQRNETSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.62, ALogP 1.32, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OLFLIQAEINRCNY-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 524.69, ALogP 2.75, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: WJYAGHJKWDXOJY-IKOFQBKESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 559.13, ALogP 3.4, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: CPWRRSSZELRMHM-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 559.13, ALogP 3.4, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: GWSBGVBBBIHGOZ-IKOFQBKESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 593.58, ALogP 4.05, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-AVJYQCBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: XJNBWOXRFHTSEP-AVJYQCBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 554.71, ALogP 2.75, HBA 6, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: IVTMMMPCGZQPLK-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 592.68, ALogP 3.76, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: KAMGZRDKXXMMEW-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 592.68, ALogP 3.76, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1C(F)(F)F
InChIKey: CYFCCVYVFDZDGY-AVJYQCBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 606.71, ALogP 4.07, HBA 5, HBD 2, PSA 98.82, QED 0.5
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1sc(Cl)cc1Br)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DUUIQYTYWBSZOX-ZMFCMNQTSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 644.06, ALogP 4.22, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1cc2cc(Cl)ccc2s1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: NOKSBEXBFKDPMO-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 615.22, ALogP 4.61, HBA 6, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-RRPNLBNLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-SXOMAYOGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-SVBPBHIXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(C)(C)NC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: IWSJXYFILWNIQO-QXPUDEPPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.77, ALogP 3.83, HBA 5, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)C(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: YUCYSNBRNZOMJX-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 552.74, ALogP 3.4, HBA 5, HBD 1, PSA 90.03, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(=O)NCC2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: YVNHFWMUAVQHFQ-LFHRXCRSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OLFLIQAEINRCNY-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.69, ALogP 2.75, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: CPWRRSSZELRMHM-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 559.13, ALogP 3.4, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: AYOLCKHKBYKEFR-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 540.69, ALogP 2.5, HBA 6, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCC(C)CC4)ccc32)cc1
InChIKey: PAKBCAWLWJCKLL-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 552.74, ALogP 3.3, HBA 5, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCC(C)(C)C4)ccc32)cc1
InChIKey: PDSRDBIHGJPAEP-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 566.77, ALogP 3.69, HBA 5, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCOCC4)ccc32)cc1
InChIKey: JOXQFASOZWSFHR-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 540.69, ALogP 1.9, HBA 6, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCN(C)CC4)ccc32)cc1
InChIKey: HACBZBQYXCQNIE-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 553.73, ALogP 1.82, HBA 6, HBD 2, PSA 102.06, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN)ccc32)cc1
InChIKey: ZUIMINVUIMIXTR-FGZHOGPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.6, ALogP 1.53, HBA 5, HBD 3, PSA 121.6, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CC4)ccc32)cc1
InChIKey: TVFZRPAHOHVFGZ-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 510.66, ALogP 2.32, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)cc1
InChIKey: RLFLMXRXBBBBRW-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 538.71, ALogP 3.1, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: SLOODFDSRINSMM-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 526.7, ALogP 2.96, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC4CC4)ccc32)cc1
InChIKey: CTSBYHBPTCRWMV-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 524.69, ALogP 2.57, HBA 5, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)C)ccc32)cc1
InChIKey: KVMFRCIFAAFVMP-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 526.7, ALogP 2.81, HBA 5, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIKey: DPOWGCZOKVGFCN-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium efflux by aquerin based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 540.73, ALogP 3.2, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: LNSOSNLLMFPBSI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 398.28, ALogP 2.98, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): COc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: BVDQJBTXFOOYLP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 350.21, ALogP 3.59, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): COc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: LRYZFFQIBWKGEK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 350.21, ALogP 3.59, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2)c1Cl
InChIKey: GTXWGOCZTALAQW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: XWSYNDMQNWWNGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.21, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ccccc1Nc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: BVSFOZKUTKWLHC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 320.18, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Fc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: LNUPNGGUJSNCRD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.17, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Fc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: IWVBHQLYFBZWHL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 338.17, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Fc1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: OTRYJZQGVAJPBY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.17, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): N#Cc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: PMYRZDKDSIHDIU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 345.19, ALogP 3.45, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CSc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: YJBCUGVZUWUTAV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 366.28, ALogP 4.3, HBA 6, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CN(C)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: GKWKWNRPYJGSEN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 363.25, ALogP 3.65, HBA 6, HBD 1, PSA 58.87, QED 0.75
Compound (SMILES): CCN(CC)CCOc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: BBLNJHMMYVVYSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.36, ALogP 4.3, HBA 7, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2N2CCOCC2)c1Cl
InChIKey: RJINXHNDOYQAIH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.29, ALogP 3.42, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): FC(F)Oc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: LIXMHPAOIYQKNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.19, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): CCOc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: SQOZTXLAGMMDLX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.24, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: GCEKSFBEJOHPNS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 378.26, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): Clc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: ILMOSFWQTVSMOP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 354.63, ALogP 4.23, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Clc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: USECREWYEYRWLA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.63, ALogP 4.23, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Clc1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: MSGFJUFDLREBMV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.63, ALogP 4.23, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2CC3(CCc4ccccc43)N=C12
InChIKey: YAQRTUXYVQSHDL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 487.61, ALogP 5.02, HBA 5, HBD 0, PSA 53.73, QED 0.4
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: UGDHNAJFEFHFFX-LBHHGSBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 819.09, ALogP 3.16, HBA 14, HBD 5, PSA 194.94, QED 0.19
Compound (SMILES): FC(F)(F)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: QJINYNWZQZSLNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.18, ALogP 4.6, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: XYHVXWDEDMXFCM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.18, ALogP 4.6, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: YUPDBYJLMLOBGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.18, ALogP 4.6, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): FC(F)(F)Oc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: PGUHNDPJPRZDDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 404.18, ALogP 4.48, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: FIEXWRMGYIWGGL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.18, ALogP 4.48, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): FC(F)(F)Oc1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: VVOXXCLEAJWRCU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.18, ALogP 4.48, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): COc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1OC
InChIKey: LFOAPLOFQDYYMZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 380.24, ALogP 3.6, HBA 7, HBD 1, PSA 74.09, QED 0.7
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2cccc3c2OCO3)c1Cl
InChIKey: NTPPZWMVQOXFIK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.19, ALogP 3.31, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2cccc3c2CCO3)c1Cl
InChIKey: COWJWDIQKWETQH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.22, ALogP 3.52, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): Cc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1C
InChIKey: VWGCEWAAKULBFO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 348.24, ALogP 4.2, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): Fc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1F
InChIKey: OTEKITPNFHRZGC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.16, ALogP 3.86, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): Fc1ccc(F)c(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: YVDXERQURHZNKW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.16, ALogP 3.86, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): Fc1ccc(Cl)cc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: AHRNIFSVDCZWAR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.62, ALogP 4.37, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1ccc(F)c(CNc2nnnn2-c2cccc(Cl)c2Cl)c1Cl
InChIKey: HSUGNIHXEJYCDX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.61, ALogP 4.51, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Clc1cccc(-n2nnnc2N[C@@H]2CCc3ccccc32)c1Cl
InChIKey: KOYDWMDBDUGTDQ-CYBMUJFWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 346.22, ALogP 4.07, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Clc1cccc(-n2nnnc2N[C@H]2CCc3ccccc32)c1Cl
InChIKey: KOYDWMDBDUGTDQ-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 346.22, ALogP 4.07, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Clc1cccc(-n2nnnc2NC2COc3ccccc32)c1Cl
InChIKey: CXQYQQWAWYAFEE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.19, ALogP 3.51, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CC(C)(Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: PQQCLWDFTVBTBZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.24, ALogP 4.32, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): C[C@H](Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: SMYQFPQUGLKPLF-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.21, ALogP 4.14, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): C[C@@H](Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: SMYQFPQUGLKPLF-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 334.21, ALogP 4.14, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)c1nnnn1-c1cccc(Cl)c1Cl
InChIKey: AADDZOJHWIKRHN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.21, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Nc1cccc(-c2cccnc2)c1
InChIKey: YTJQJGKMRLQBJP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 170.22, ALogP 2.33, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: XQPBZIITFQHIDI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.64, ALogP 2.31, HBA 2, HBD 2, PSA 54.7, QED 0.73
Compound (SMILES): Cn1c(S)nnc1C(F)(F)F
InChIKey: HUZASKHMPBJXJP-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) measured for 15 secs by SPR analysis
Measurement: Kd = 145000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 183.16, ALogP 1.12, HBA 4, HBD 1, PSA 30.71, QED 0.61
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIKey: MKNCGRCCAUELJE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.49, ALogP 3.2, HBA 8, HBD 0, PSA 107.92, QED 0.66
Compound (SMILES): Cc1c2c(n3c1CCCNC(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: SRLFTYLZJAKYNU-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.53, ALogP 2.9, HBA 5, HBD 3, PSA 106.22, QED 0.66
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC(F)[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: JEMAKXAATWANMD-HLVPYZJISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.52, ALogP 3.1, HBA 7, HBD 0, PSA 94.51, QED 0.67
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC(F)(F)[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: WODKVVOVQOIBPY-RVKKMQEKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.51, ALogP 3.39, HBA 7, HBD 0, PSA 94.51, QED 0.64
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: RYHZIAYZFQPDIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.48, ALogP 5.42, HBA 6, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccccc4F)nc3c2)ccn1
InChIKey: NHCJCHFTBCCHIX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.36, ALogP 4.26, HBA 6, HBD 2, PSA 89.28, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccccc4Cl)nc3c2)ccn1
InChIKey: NOGSYGYUFQNRTN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.82, ALogP 4.77, HBA 6, HBD 2, PSA 89.28, QED 0.51
Compound (SMILES): CCc1ccccc1Nc1nc2cc(Oc3ccnc(C(=O)NC)c3)ccc2o1
InChIKey: ABLGFYHLIBGFKD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.28, QED 0.5
Compound (SMILES): COc1cccc(C2OC(CC(=O)O)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
InChIKey: WRADIXPKOCXFKO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.91, ALogP 5.77, HBA 6, HBD 1, PSA 91.02, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: ONHAZCJPHPIFHW-ZDUSSCGKSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of RAR alpha (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.42, ALogP 4.52, HBA 6, HBD 2, PSA 106.98, QED 0.49
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIKey: OJEQIOOQKHUSKG-CRAIPNDOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.47, ALogP 3.98, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: UPZGABGQGJFIDG-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.54, ALogP 4.69, HBA 3, HBD 1, PSA 62.54, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: YQQWBAZTWWZARI-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.42, ALogP 3.49, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CN(C(=O)c1cccc2ccccc12)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: BZWCISCHRZMKIS-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 412.49, ALogP 4.51, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(C(F)(F)F)c4)nc3c2)ccn1
InChIKey: QZMDJVOYYLADMV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.37, ALogP 5.14, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(C(C)C)c4)nc3c2)ccn1
InChIKey: WUCCZYGBRBDZJF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.45, ALogP 5.24, HBA 6, HBD 2, PSA 89.28, QED 0.46