lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(C(=O)NCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HNHXONSPATYQEH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.59, ALogP 3.23, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): O=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DLHYGFYTVIBNSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.46, ALogP 3.89, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: QHYUQXHPYHFNDN-QPBQURJRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.58, ALogP 4.82, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCCCCO[C@H]1CC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VIWCJPKZDQYQRJ-GGWQJBMBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 362.56, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CC(C)c1ccc(NC(=O)NCC2CCCCC2)cc1
InChIKey: RHBKJXDUKBSXIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 274.41, ALogP 4.51, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NCC1CCCCC1)Nc1cccc(Cl)c1
InChIKey: VVQOIWWCICBJCG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 266.77, ALogP 4.04, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(CCCCCCOCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BBVJUGLBVRVAPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 369.55, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CCOC(=O)C(F)(F)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: QWYPEONWQUKGEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.45, ALogP 4.31, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: GUYAHWCUVDDCAN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 274.41, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCCCC1
InChIKey: SDFLBLKQMVKOIZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.3, ALogP 4.04, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCCCCc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: JMNUIXYTYDXDFM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 302.46, ALogP 5.26, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): COCC(=O)c1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: HAAQQMVUJNBTOV-QPBQURJRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 440.58, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: DLUYFZLCNWXOCX-GHNQYDCPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 437.51, ALogP 5.06, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): COC(=O)c1ccc(NC(=O)N[C@H]2CC[C@@H](Oc3cc(C(=O)OC)cc(C(=O)OC)c3)CC2)cc1
InChIKey: LXDRICIYFMVUFG-BGYRXZFFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 484.51, ALogP 3.56, HBA 8, HBD 2, PSA 129.26, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: PEXQIAHZLFTVJU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.25, ALogP 5.37, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: RSCCKXHOLGSHCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.24, ALogP 5.13, HBA 3, HBD 2, PSA 59.59, QED 0.72
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1
InChIKey: BCGGPZOEBPVQPT-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.4, ALogP 4.52, HBA 4, HBD 2, PSA 93.5, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC2CCCCCC2)cc1
InChIKey: HHBCESYWMJUVEF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 290.36, ALogP 3.32, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(Nc1ccc(CC(=O)c2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JJUBSYPEPPVSKP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 388.51, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCOCCOCCOCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: AUBNWSWJDWIFGV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.6, ALogP 3.88, HBA 4, HBD 2, PSA 68.82, QED 0.4
Compound (SMILES): CCOCCOCCOc1ccc(C(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1
InChIKey: AFRQIGODKVHGCA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 578.75, ALogP 5.8, HBA 6, HBD 2, PSA 95.12, QED 0.19
Compound (SMILES): O=C(Nc1ccc(OCCOCCOCC(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GNJXVRHAHFTRGG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 456.51, ALogP 4.75, HBA 4, HBD 2, PSA 68.82, QED 0.5
Compound (SMILES): COCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ONJKNOLPSATPPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.49, ALogP 3.09, HBA 3, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): O=C(NCCCCCOCCOCCOCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PGTULNLLRGOVPR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 458.64, ALogP 4.67, HBA 4, HBD 2, PSA 68.82, QED 0.37
Compound (SMILES): CC(C)OCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BVCDMLDAHNYNMM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 410.6, ALogP 3.88, HBA 4, HBD 2, PSA 68.82, QED 0.43
Compound (SMILES): CCCC(C)OCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: SQQXWXMRLOVGSM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.65, ALogP 4.66, HBA 4, HBD 2, PSA 68.82, QED 0.34
Compound (SMILES): C=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)OCCOCCOCC
InChIKey: JRKMEYYOOFHOQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.56, ALogP 3.62, HBA 4, HBD 2, PSA 68.82, QED 0.37
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCCCN2CCOCC2)CC1
InChIKey: AQYQDZNJMIVKBI-OPPLEYLWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.61, ALogP 3.3, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OC(=O)c2ccccc2)CC1
InChIKey: UJRZVCXNABEDEE-GKXISKAGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.53, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): C=CCO[C@H]1CC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GINQNJOEYSUGMN-ZTXKGSLASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 332.49, ALogP 3.77, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cc(F)cc(F)c2)cc1O
InChIKey: CXMBWYQWAMLOAS-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.47, ALogP 6.78, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(Cl)cc2)cc1O
InChIKey: JPHGHFWMPFXVLV-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 382.93, ALogP 7.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C=O)cc2)cc1O
InChIKey: GHLGBZWPLLEBBH-XFMQDLBBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.5, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
InChIKey: BBTTUQSLOSGAHM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.49, ALogP 6.21, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccoc2)cc1O
InChIKey: GFHDVIXMSPECPG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.45, ALogP 6.1, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccsc2)cc1O
InChIKey: JGJVSEHGKNESFG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.51, ALogP 6.56, HBA 3, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): COc1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: FSLMXULFVDTVHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Rb efflux assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 538.68, ALogP 6.5, HBA 5, HBD 0, PSA 34.17, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIKey: AMMLIKZUXHUTJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.82, ALogP 8.78, HBA 3, HBD 1, PSA 26.71, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIKey: ZUOJOEMYFVKOPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 590.8, ALogP 8.42, HBA 3, HBD 1, PSA 43.78, QED 0.25
Compound (SMILES): COc1c(C(C)(C)C)cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIKey: XRYLRSPQAGGXGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 590.84, ALogP 9.08, HBA 3, HBD 0, PSA 15.71, QED 0.21
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIKey: DQYMRJZVWUVEHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 604.83, ALogP 8.72, HBA 3, HBD 0, PSA 32.78, QED 0.22
Compound (SMILES): COc1c(C(C)(C)C)cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIKey: WFWWRMLXRXPPQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 604.83, ALogP 8.61, HBA 3, HBD 0, PSA 32.78, QED 0.22
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(C)(C)C
InChIKey: IKXBGIDOAZUISA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 618.81, ALogP 8.25, HBA 3, HBD 0, PSA 49.85, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1
InChIKey: GQDFRLDUWXFTSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.82, ALogP 9.07, HBA 2, HBD 0, PSA 6.48, QED 0.23
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)[C@@H](C)C2)cc1C(C)(C)C
InChIKey: HTTLIQFTUASLKJ-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 632.84, ALogP 8.63, HBA 3, HBD 0, PSA 49.85, QED 0.22
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]2C)cc1C(C)(C)C
InChIKey: MBFAOOZDUTUYCE-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 632.84, ALogP 8.63, HBA 3, HBD 0, PSA 49.85, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1
InChIKey: PCKDRCJVDUGDSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 546.7, ALogP 7.23, HBA 2, HBD 1, PSA 49.41, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIKey: LCVAXBGAPPQTSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 602.81, ALogP 8.53, HBA 2, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIKey: HMZZDEOXHBOUGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 632.84, ALogP 8.54, HBA 3, HBD 1, PSA 58.64, QED 0.22
Compound (SMILES): O=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HGCZQSGYYYCBCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 626.59, ALogP 7.97, HBA 2, HBD 1, PSA 49.41, QED 0.18
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIKey: GQBISTGDMBIUFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 618.85, ALogP 9.01, HBA 3, HBD 1, PSA 41.57, QED 0.21
Compound (SMILES): COc1cc(C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: LNFWQYLBJACNJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.69, ALogP 6.43, HBA 5, HBD 1, PSA 60.03, QED 0.23
Compound (SMILES): O=C(NCC1CCN(CCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RYLXNIBUJUTFDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 612.61, ALogP 8.45, HBA 2, HBD 1, PSA 32.34, QED 0.17
Compound (SMILES): COc1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: YHGLBPUDIFJMHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.71, ALogP 6.79, HBA 5, HBD 1, PSA 42.96, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1O
InChIKey: IAADTHQACMECFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 590.84, ALogP 9.07, HBA 3, HBD 2, PSA 35.5, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIKey: WKRONHOUGWHKTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 574.84, ALogP 9.36, HBA 2, HBD 1, PSA 15.27, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC[C@H]2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIKey: LCVAXBGAPPQTSM-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.81, ALogP 8.53, HBA 2, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC[C@@H]2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIKey: LCVAXBGAPPQTSM-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.81, ALogP 8.53, HBA 2, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)NC[C@H]2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIKey: HMZZDEOXHBOUGX-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 632.84, ALogP 8.54, HBA 3, HBD 1, PSA 58.64, QED 0.22
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)NC[C@@H]2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIKey: HMZZDEOXHBOUGX-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 632.84, ALogP 8.54, HBA 3, HBD 1, PSA 58.64, QED 0.22
Compound (SMILES): O=C(NC[C@H]1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HGCZQSGYYYCBCL-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 626.59, ALogP 7.97, HBA 2, HBD 1, PSA 49.41, QED 0.18
Compound (SMILES): O=C(NC[C@@H]1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HGCZQSGYYYCBCL-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 626.59, ALogP 7.97, HBA 2, HBD 1, PSA 49.41, QED 0.18
Compound (SMILES): COc1cc(C(=O)N2CCC(CNC(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: HPZHFMYOLGNOLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 580.67, ALogP 5.96, HBA 5, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)N2CCC(CNC(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIKey: PAIPDKUVYIEUKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 632.84, ALogP 8.54, HBA 3, HBD 1, PSA 58.64, QED 0.22
Compound (SMILES): COc1cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: DQRHHCDOOFBYIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.71, ALogP 6.79, HBA 5, HBD 1, PSA 42.96, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1O
InChIKey: SZDPJIDXSCBQEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.84, ALogP 9.07, HBA 3, HBD 2, PSA 35.5, QED 0.21
Compound (SMILES): COc1c(C(C)(C)C)cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIKey: WYNCUEJLIAVRPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by whole cell patch clamp analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 604.87, ALogP 9.37, HBA 3, HBD 1, PSA 24.5, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: ZGYYPTJWJBEXBC-GQTRHBFLSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.24, ALogP -1, HBA 8, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QAXSZRIWQDFFMT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 551.6, ALogP 5.07, HBA 9, HBD 1, PSA 109.5, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: HKGJCZLDFIJHIO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QPKFJNSFZBUDOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cccnc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: AIDASDNWZFQVSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cnccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: DMUUMPYJFUHKCR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 545.56, ALogP 4.63, HBA 10, HBD 1, PSA 126.05, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cc(C)on5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BUKHWHCWUHMPKB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 548.56, ALogP 5.14, HBA 10, HBD 1, PSA 126.3, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5csc(C)n5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: OSHPEWCCDRPGGK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 564.63, ALogP 5.6, HBA 10, HBD 1, PSA 113.16, QED 0.27
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: VLSRGLWQHNMOLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.54, ALogP 5.71, HBA 7, HBD 1, PSA 87.38, QED 0.3
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LBFSRNMRNQGAAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 495.54, ALogP 4.96, HBA 8, HBD 1, PSA 100.27, QED 0.34
Compound (SMILES): CCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LUAWSFFQLRPDPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.57, ALogP 5.35, HBA 8, HBD 1, PSA 100.27, QED 0.3
Compound (SMILES): C=C(C)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: BZWHAJVPFKNIQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 538.58, ALogP 6.26, HBA 7, HBD 1, PSA 87.38, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: HLYLVLPUVNOQHH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 527.56, ALogP 4.65, HBA 8, HBD 2, PSA 113.4, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: VCMSULGORSGFSP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 528.54, ALogP 4.68, HBA 8, HBD 2, PSA 107.61, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BSFOFLYNEZXJRV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 511.54, ALogP 3.94, HBA 9, HBD 2, PSA 120.5, QED 0.32
Compound (SMILES): COCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: YKCLPZQBFQBZAH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.57, ALogP 4.59, HBA 9, HBD 1, PSA 109.5, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: JQKLADMYWZPROY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 525.57, ALogP 4.32, HBA 9, HBD 2, PSA 120.5, QED 0.31
Compound (SMILES): CC[C@H](O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: GYCPBMYHPVDKFK-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 556.59, ALogP 5.46, HBA 8, HBD 2, PSA 107.61, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YMFWEIKNDBLHIR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 570.62, ALogP 5.7, HBA 8, HBD 2, PSA 107.61, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: NXVHOYBQFPQTBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 557.58, ALogP 4.01, HBA 9, HBD 3, PSA 133.63, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC5CNC(=O)O5)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JJGHHJJQQHUAGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 583.58, ALogP 4.8, HBA 9, HBD 2, PSA 125.71, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: GFMJATLKGABDIJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 501.51, ALogP 5.18, HBA 6, HBD 1, PSA 89.99, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C)CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: BACUGUSQQCAJQK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 515.54, ALogP 5.57, HBA 6, HBD 1, PSA 89.99, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(F)CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: WLDCXGNTAXVYLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.5, ALogP 5.27, HBA 6, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4CCN(Cc5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: FAFVLTUTYIQUIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.54, ALogP 5.17, HBA 6, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCC(Cc5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: XNEDFTVHEMGHBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 515.54, ALogP 5.81, HBA 6, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(N(C)C(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: MVCODGCQFJXMTG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.57, ALogP 5.26, HBA 8, HBD 0, PSA 87.82, QED 0.28
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)cn34)ccnc2c1
InChIKey: JPBRRXXILOTTRH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.39, ALogP 4.95, HBA 6, HBD 0, PSA 61.54, QED 0.37
Compound (SMILES): O=C(NC1CCCC(C(=O)N2CCOCC2)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WOWHTGZSYYPCMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 389.54, ALogP 2.67, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YRLUSRPMGAJJFO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 355.48, ALogP 3.61, HBA 3, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): O=C(NC1CCCC(C(=O)N2CCC(N3CCOCC3)CC2)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: UUFHVENEHOFQFE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.67, ALogP 3.14, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): O=C(NCCCCCOCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ITQQWHVJIZVMMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 393.57, ALogP 2.77, HBA 4, HBD 2, PSA 62.83, QED 0.56