lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)nnn2-c2ccccc2)c1
InChIKey: MBBAYLYCJKYLOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nnn(-c3ccccc3)c2C(=O)O)c1
InChIKey: NXZRQEGUJLDAQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIKey: RKGNVOKYSGKVQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 6.44, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIKey: WNODPKRHMJHRHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.91, ALogP 6.61, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: CCIYHYFLYIQCJR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.49, ALogP 5.67, HBA 7, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OC
InChIKey: ILOAUSWXRCKWFH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 428.52, ALogP 5.98, HBA 7, HBD 1, PSA 69.16, QED 0.37
Compound (SMILES): CC(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIKey: DITLQKIQKDAIBV-QNSVNVJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 401.58, ALogP 3.84, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KCQXBMXXGBBPNC-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 401.58, ALogP 3.32, HBA 4, HBD 0, PSA 53.51, QED 0.77
Compound (SMILES): C[C@@H]1CN(CCCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: COUWYGSTDBDLQS-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.6, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): C[C@@H]1CN(Cc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WLDFBXGCKXAERK-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 387.55, ALogP 3.27, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: LBZQYTSEBJYSMU-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.5, ALogP 3.84, HBA 5, HBD 3, PSA 87.38, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCO)NO
InChIKey: PUCZIAQPFJHBQT-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, 500 nM HDAC8 enzyme or 600 nM HDAC1 enzyme, 200 μM Flur de lys p53 peptide substrate for HDAC8 enzyme or 500 μM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore (symbol). The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).The analytical software, Prism 3.0 has been used to generate IC50 from a series of data.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.43, ALogP 2.72, HBA 5, HBD 3, PSA 87.38, QED 0.33
Compound (SMILES): CC(Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO)c1ccccc1
InChIKey: IDJHTRCRTCGYIP-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 379.46, ALogP 3.28, HBA 5, HBD 3, PSA 87.38, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(COCc1ccccc1)n2CCCO)NO
InChIKey: OGQQJAWBKVRPGO-CSKARUKUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.43, ALogP 2.65, HBA 6, HBD 3, PSA 96.61, QED 0.3
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(F)c2)c2nc(NC3CC3)ncc21
InChIKey: QKENJSZXIDEZOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.43, ALogP 3.35, HBA 7, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(C)c2)c2nc(NC3CC3)ncc21
InChIKey: NFNDSYDEZWGWHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 401.47, ALogP 3.52, HBA 7, HBD 1, PSA 73.97, QED 0.54
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(OC(F)(F)F)c2)c2nc(NC3CC3)ncc21
InChIKey: OTFTWNAYKJBJDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 5138 nM (pChEMBL 5.289999961853027)
Descriptors: MW 471.44, ALogP 4.11, HBA 8, HBD 1, PSA 83.2, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: HAXKFZIHPSXYLR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.52, HBA 6, HBD 3, PSA 89.18, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2ccncc2)c[nH]1
InChIKey: IBXHREDWDHDYCU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.52, HBA 6, HBD 3, PSA 89.18, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1
InChIKey: RMVKDVBFQNQPJD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.46, ALogP 5.08, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CCCCCCCCCCc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1
InChIKey: WUHDFSDEMJXQKB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.7, ALogP 8.46, HBA 4, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1
InChIKey: LQKJZECPLMTFEG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 4.78, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc(OC)c1OC
InChIKey: NKOCLDBNQOJITE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 4.8, HBA 7, HBD 3, PSA 110.39, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: WGVUYCIHJGHBLJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.43, ALogP 4.68, HBA 6, HBD 3, PSA 125.84, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: ZPFPYBQNDGANTR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.87, ALogP 5.43, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: FYOSYDULSRCSNA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 370.42, ALogP 4.17, HBA 5, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: RGUKLBRRWMZXQX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 4.36, HBA 5, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(Nc2nc(-c3cccnc3)c[nH]2)c1
InChIKey: KJBQDKWAFOVXMX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)c[nH]3)c2)c1
InChIKey: RXNJNCJKYXUTGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1
InChIKey: GPYPGGOBTAEZTK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5cccnc5)c[nH]4)c3)cc2)CC1
InChIKey: KZYJNUNLHGAVQH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 467.58, ALogP 4.22, HBA 6, HBD 3, PSA 89.18, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)c1
InChIKey: ARYPTQHOZWFSFI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.46, ALogP 5.08, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: RVMRDDULSKUOQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.46, ALogP 5.03, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(F)c3)c2o1
InChIKey: DXEBREDQSQBFRD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.44, ALogP 5.04, HBA 7, HBD 1, PSA 118.12, QED 0.29
Compound (SMILES): COc1ccc(-c2cc([N+](=O)[O-])cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)cc1
InChIKey: ZDVIZIAAVKFZQO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.48, ALogP 4.91, HBA 8, HBD 1, PSA 127.35, QED 0.27
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccc(C#N)cc3)c2o1
InChIKey: YBRQTVAZFOIBMQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.46, ALogP 4.77, HBA 8, HBD 1, PSA 141.91, QED 0.28
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(C#N)c3)c2o1
InChIKey: OKGNJWICJWXHCX-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 454.49, ALogP 4.7, HBA 7, HBD 1, PSA 128.35, QED 0.42
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIKey: BCNAPHWOUDETDR-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 447.47, ALogP 4.97, HBA 6, HBD 1, PSA 104.56, QED 0.42
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: BGPYMDMNVGGKAW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.89, ALogP 5.68, HBA 6, HBD 1, PSA 94.33, QED 0.27
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Br)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: LGNFVCZRMHOUOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 504.34, ALogP 5.79, HBA 6, HBD 1, PSA 94.33, QED 0.24
Compound (SMILES): Cn1cncc1C(O)(c1ccc(I)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: YHBGDNQZLRZBKM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 551.34, ALogP 5.63, HBA 6, HBD 1, PSA 94.33, QED 0.17
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(=O)OC(C)(C)C)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: VUVCBBFCFAFDDQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.56, ALogP 5.98, HBA 8, HBD 1, PSA 120.63, QED 0.16
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccc(F)cc3)c2o1
InChIKey: QLRFEPWQAANFLT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 468.44, ALogP 5.04, HBA 7, HBD 1, PSA 118.12, QED 0.29
Compound (SMILES): COC(=O)c1cc(-c2cccc(OC)c2)c2oc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c1
InChIKey: JRYNPHOWGSLDME-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 493.52, ALogP 4.78, HBA 8, HBD 1, PSA 110.51, QED 0.34
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: OCODFFZNRDTKIQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 478.51, ALogP 4.1, HBA 7, HBD 2, PSA 127.3, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(C=O)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: NKHVWSYSXNBDDJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.49, ALogP 4.81, HBA 7, HBD 1, PSA 101.28, QED 0.36
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(=O)O)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: NLLKMGBGDWKEBJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 469.45, ALogP 4.72, HBA 7, HBD 2, PSA 131.63, QED 0.27
Compound (SMILES): Cn1cncc1C(O)(c1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: TYNWPOCZDGESRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.44, ALogP 4.93, HBA 8, HBD 1, PSA 137.47, QED 0.27
Compound (SMILES): COc1ccc(C(O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2cncn2C)cc1
InChIKey: IFKAALRNWXMIOI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.47, ALogP 5.03, HBA 7, HBD 1, PSA 103.56, QED 0.28
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: NOCAUXIJQHYHJE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.45, ALogP 4.9, HBA 7, HBD 1, PSA 118.12, QED 0.3
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: SVXDHPADAXBMFB-YFHOEESVSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc-Max (unknown origin) expressed in human LNCAP cells assessed as reduction in transcriptional activity after 1 day by luciferase reporter gene assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 249.36, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C1NCc2c3c(c4sc5ccccc5c4c21)Cc1ccccc1-3
InChIKey: GSHILQCUENBVBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.41, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: ZVIWALRWYYSHSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NJCBPLQYZDLBCA-IRXDYDNUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.47, ALogP 0.94, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YCCUTKPNUYYNML-ROUUACIJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 sheddase activity in BT474 cell line
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.47, ALogP 1.91, HBA 4, HBD 2, PSA 72.88, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Nc1ncccc1-c1ccncn1
InChIKey: QMXVDPWJPUPBDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 532.57, ALogP 6.85, HBA 6, HBD 2, PSA 83.04, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1ncccc1-c1ccncn1
InChIKey: PSDTVRBCPBZBIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 450.42, ALogP 5.91, HBA 5, HBD 1, PSA 77, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(C#Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: ZMHVJFIIASNLTM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.42, ALogP 4.42, HBA 3, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1
InChIKey: NKKSIIYIDSJFSX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.43, ALogP 6.21, HBA 2, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen ADAM17
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Oc1ncccc1-c1ccncn1
InChIKey: WPGZZMRHHXVHEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.42, ALogP 5.91, HBA 5, HBD 1, PSA 77, QED 0.41
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ccncn2)c1
InChIKey: ZHGVDHRJPICWON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.45, ALogP 5.92, HBA 6, HBD 1, PSA 86.23, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3sc1c1sc3ccccc3c21
InChIKey: CQEVJRRZNCUCAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.43, ALogP 5.31, HBA 4, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): O=C1NCc2c1c1c3ccccc3sc1c1sc3ccccc3c21
InChIKey: CZIPPPSRRVAZPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 5.67, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1
InChIKey: BQIHVDDBUCQADT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 746.76, ALogP 5.04, HBA 7, HBD 4, PSA 170.81, QED 0.11
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: IXBJGIDDOVBBHA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 747.81, ALogP 6.27, HBA 6, HBD 1, PSA 108.91, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCNC(=N)N)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: SGZFXXCCCMIAJP-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 804.87, ALogP 4.73, HBA 7, HBD 4, PSA 170.81, QED 0.08
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCC[N+](C)(C)C)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: OZDVKEYRBSMIOJ-XIFFEERXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 805.91, ALogP 5.95, HBA 6, HBD 1, PSA 108.91, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: KGVCQYGFCAZHMO-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1
InChIKey: CSMQUTKOEXQGEE-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 719.74, ALogP 4.46, HBA 8, HBD 3, PSA 160.95, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: ZTSGFIVHGSJVSQ-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@H](CCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: QITHTRJZTFUQEO-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1
InChIKey: COEYQHHSXLKKSG-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 761.78, ALogP 3.98, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): COc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ccnc3ccccc23)c1
InChIKey: SHMGVQVSZPVFOT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 543.67, ALogP 8.71, HBA 5, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: SZUYSSJXWHWXNT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 691.7, ALogP 4.71, HBA 6, HBD 1, PSA 108.91, QED 0.33
Compound (SMILES): COc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: NJUPUUPUXIZPJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 604.71, ALogP 8.12, HBA 8, HBD 1, PSA 104.69, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: FITBAVZSOSBRLL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 719.76, ALogP 5.49, HBA 6, HBD 1, PSA 108.91, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Oc1ncccc1-c1ccncn1
InChIKey: QLGAQJUHADDMHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 533.55, ALogP 6.9, HBA 6, HBD 1, PSA 80.24, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: FCPPQNZGDIZFLT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.37, ALogP 4.04, HBA 4, HBD 2, PSA 80.9, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2n1
InChIKey: AIMHAFQTBGSBMF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.42, ALogP 5.61, HBA 3, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): Nc1ncc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIKey: FDWJEDYUZLTROC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.35, ALogP 3.73, HBA 4, HBD 2, PSA 80.9, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccncn1
InChIKey: CWCDKJWYUZLNHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 535.53, ALogP 5.75, HBA 7, HBD 1, PSA 89.47, QED 0.34
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1
InChIKey: GZRANAZDMYSNIZ-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.36, ALogP 6.14, HBA 7, HBD 0, PSA 68.88, QED 0.2
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)sc2c1
InChIKey: YOGCVFSFLCDARP-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.9, ALogP 6.57, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: HJPYQPWVTVOICU-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 734.77, ALogP 4.42, HBA 7, HBD 2, PSA 134.93, QED 0.28
Compound (SMILES): CNc1nccc(-c2cc(C)cnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2C)n1
InChIKey: WDEPCTJBPQDCEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 576.62, ALogP 7.25, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1
InChIKey: HHKWHHAJTWLRKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.57, ALogP 5.79, HBA 8, HBD 2, PSA 101.5, QED 0.29
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: UZHRKFKSACFLDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 324.34, ALogP 3.78, HBA 2, HBD 2, PSA 61.96, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1
InChIKey: NHDDTLMPCVOXFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.37, ALogP 3.97, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F
InChIKey: ALNYQKWYBYWULR-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.19, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N#CC(C#N)=C1c2cc(S(=O)(=O)Oc3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Oc1ccccc1)cc2[N+](=O)[O-]
InChIKey: XKOJGDSEHSJLAP-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 630.57, ALogP 4.87, HBA 12, HBD 0, PSA 220.6, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: AVCCDSXROVKBCO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 733.78, ALogP 5.88, HBA 6, HBD 1, PSA 108.91, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: MUDWHYIJGIKXCZ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 748.8, ALogP 4.81, HBA 7, HBD 2, PSA 134.93, QED 0.25
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: CRIVQNIFBMFYFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 597.62, ALogP 6.17, HBA 8, HBD 2, PSA 95.51, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCC[N+](C)(C)C)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: YBXZHIHWNYKOOP-YTTGMZPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 791.89, ALogP 5.56, HBA 6, HBD 1, PSA 108.91, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: YNRYMESMEWCAES-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 748.8, ALogP 4.81, HBA 7, HBD 2, PSA 134.93, QED 0.25
Compound (SMILES): CNc1ncnc(-c2cc(C)cnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)n1
InChIKey: IVAVNCBIUFAQJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 577.61, ALogP 6.65, HBA 8, HBD 2, PSA 105.16, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=N)NCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: GRBKYJHPFBQCDR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 718.75, ALogP 4.95, HBA 7, HBD 3, PSA 130.96, QED 0.14
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2C)n1
InChIKey: TYDADJOKJRXQDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.64, ALogP 5.74, HBA 9, HBD 2, PSA 108.4, QED 0.22
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=N)NCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: OXBPIRJBTBFPSO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 733.79, ALogP 5.09, HBA 6, HBD 3, PSA 127.72, QED 0.11
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)n1
InChIKey: KGUBPBXMEHAZKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.64, ALogP 6.99, HBA 7, HBD 2, PSA 98.26, QED 0.26
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCc1ccccc1-3
InChIKey: RAOJISQDGOOXTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 324.38, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1
InChIKey: MOAOTAXYKBTMAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.38, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): NNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QMWADEBSOGTBNZ-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.2, ALogP -0.69, HBA 5, HBD 3, PSA 127.36, QED 0.28
Compound (SMILES): NNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: GKTXNWAPJGIWAR-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 283.2, ALogP -0.78, HBA 7, HBD 3, PSA 170.5, QED 0.28
Compound (SMILES): NNC(=O)CNC(=O)c1cc(N)cc(N)c1
InChIKey: OMWHGWHNJUFCIR-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 223.24, ALogP -1.43, HBA 5, HBD 5, PSA 136.26, QED 0.19
Compound (SMILES): COc1cccc(OC)c1C(=O)NCC(=O)NN
InChIKey: CNEKEGCBFMSVFN-UHFFFAOYSA-N
Target: Cystathionine beta-lyase MetC (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P06721
Assay: Inhibition of Escherichia coli CBL
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 253.26, ALogP -0.58, HBA 5, HBD 3, PSA 102.68, QED 0.37
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(C)C)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: RPYXKMBWDGGRIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 572.69, ALogP 5.67, HBA 9, HBD 2, PSA 108.4, QED 0.22
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCSCC4)c3Cl)c2n1
InChIKey: YJBRLIUTIXOWRV-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 780.86, ALogP 4.77, HBA 8, HBD 2, PSA 134.93, QED 0.25
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C4CC4)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: ONNAUHNPKVGFEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 570.67, ALogP 5.42, HBA 9, HBD 2, PSA 108.4, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCNCC4)c3Cl)c2n1
InChIKey: MEPUHSNMRSGIAZ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 763.81, ALogP 3.62, HBA 8, HBD 3, PSA 146.96, QED 0.24
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCN(C)CC4)c3Cl)c2n1
InChIKey: WJEPXRSGCSZBGV-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 777.84, ALogP 3.96, HBA 8, HBD 2, PSA 138.17, QED 0.26
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)n1
InChIKey: MPHMTTDYJZMQAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.63, ALogP 6.38, HBA 8, HBD 2, PSA 111.15, QED 0.27