lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2csc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)n2)cc1
InChIKey: KQJPZXJSNMWTIE-LJAQVGFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 597.74, ALogP 6.74, HBA 7, HBD 2, PSA 106.62, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: AKVXHTFUFHYUGD-NDEPHWFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 583.71, ALogP 6.65, HBA 6, HBD 3, PSA 117.62, QED 0.18
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2csc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)n2)c1
InChIKey: YYSAAKZTCLIUTM-NDEPHWFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 583.71, ALogP 6.65, HBA 6, HBD 3, PSA 117.62, QED 0.18
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2csc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)n2)cc1
InChIKey: CUHDBPAZECNDLA-NDEPHWFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 583.71, ALogP 6.65, HBA 6, HBD 3, PSA 117.62, QED 0.18
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)sc2-c2ccccc2)c1
InChIKey: KHPITFHWEBEZGR-UMSFTDKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 673.84, ALogP 8.41, HBA 7, HBD 2, PSA 106.62, QED 0.13
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)sc2-c2ccccc2)c1
InChIKey: RXDVRRLCEKEDMY-XIFFEERXSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 659.81, ALogP 8.32, HBA 6, HBD 3, PSA 117.62, QED 0.12
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)CCc3c[nH]c4ccccc34)sc2-c2ccccc2)c1
InChIKey: DIBMBMIKBIXILS-LHEWISCISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 734.88, ALogP 8.94, HBA 7, HBD 3, PSA 122.41, QED 0.1
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: LLWBBMHHXGZFEC-QNGWXLTQSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 720.85, ALogP 8.85, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: VBGFASZXUVWNJQ-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 720.85, ALogP 8.85, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)s1
InChIKey: LEVFONUAEPZCGD-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 720.85, ALogP 8.85, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cccc(F)c2C(=O)O)c(-c2ccccc2)s1
InChIKey: RRAPURHGWWAMOB-BHVANESWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(F)cc2C(=O)O)c(-c2ccccc2)s1
InChIKey: JWIKGZSBQVZUDT-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(F)ccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: LVAQFNXQCURCMB-QNGWXLTQSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: MFXKNGGLSZZJIY-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 755.3, ALogP 9.51, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(Br)ccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: CYAPCIMIPDLZFZ-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 799.75, ALogP 9.62, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(F)c(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: OHFHNJBBMDHQRR-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: FBNXJOLCDQNHSC-QNGWXLTQSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 755.3, ALogP 9.51, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(C(=O)O)ccc2F)c(-c2ccccc2)s1
InChIKey: QBAYPOMGILPZDT-QNGWXLTQSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(C(=O)O)cc2F)c(-c2ccccc2)s1
InChIKey: CVEZSZMYAOIEHQ-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(C(=O)O)c(F)c2)c(-c2ccccc2)s1
InChIKey: QSUSYMJEVYSFAI-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(O)c1
InChIKey: BXZXTSAWQCBSOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.65, ALogP 4.97, HBA 4, HBD 1, PSA 47.02, QED 0.6
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: HXXAFZHWNGQUDN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 473.66, ALogP 5.13, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N2CCCC2)cc1)c1cccc(OC)c1
InChIKey: YNPLFXPIWWGAGS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 471.65, ALogP 4.89, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1
InChIKey: SURSFFHBFRJHMZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.67, ALogP 5.28, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)NC2CCCCC2)cc1)c1cccc(OC)c1
InChIKey: WMUVTRLEIDPJSY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.7, ALogP 5.71, HBA 4, HBD 1, PSA 44.81, QED 0.47
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1
InChIKey: IGIUGSUMLYVBEP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 459.63, ALogP 4.83, HBA 4, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(C)C)cc1)c1cccc(O)c1
InChIKey: UPBJMUAOAAEUPW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.58, ALogP 4.05, HBA 4, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N2CCCC2)cc1)c1cccc(O)c1
InChIKey: KOIXOMAMBWYUPB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 457.62, ALogP 4.58, HBA 4, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(O)c1
InChIKey: HDTOWXIVFGQOCV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.65, ALogP 4.97, HBA 4, HBD 1, PSA 47.02, QED 0.6
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)NC2CCCCC2)cc1)c1cccc(O)c1
InChIKey: OEXTYYDZWQLXHD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 485.67, ALogP 5.41, HBA 4, HBD 2, PSA 55.81, QED 0.52
Compound (SMILES): C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: KQEYTZSMSGHBQI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.66, ALogP 5.13, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1
InChIKey: YPSVUEGLGCEKOJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from mouse brain kappa opioid receptor by scintillation counting analysis
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.67, ALogP 5.28, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1
InChIKey: IMKJNILQNFCJPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor by scintillation counting analysis
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.63, ALogP 4.83, HBA 4, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCC2)cc1)c1cccc(OC)c1
InChIKey: KJVRTVHGXUCHDL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain mu opioid receptor by scintillation counting analysis
Measurement: Ki = 63.25 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.65, ALogP 4.89, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CCCNCC(O)COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1
InChIKey: NMZVGIDPMPHLGZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.41, ALogP 2.4, HBA 7, HBD 3, PSA 101.16, QED 0.41
Compound (SMILES): CCCCNCC(O)COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1
InChIKey: QDKGTPFIIVPOTC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.43, ALogP 2.79, HBA 7, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): CCCCCNCC(O)COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1
InChIKey: AALBFEXMHQNKIV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 401.46, ALogP 3.18, HBA 7, HBD 3, PSA 101.16, QED 0.35
Compound (SMILES): CCCCCCNCC(O)COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1
InChIKey: YYZFAMPZZYOVDI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 415.49, ALogP 3.57, HBA 7, HBD 3, PSA 101.16, QED 0.33
Compound (SMILES): CCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIKey: AORKXODVJFADSZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.41, ALogP 2.78, HBA 6, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIKey: GXICEVPXMVPBST-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 371.43, ALogP 3.17, HBA 6, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): CCCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIKey: PIAWKPIHZRUTLC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2alpha assessed as relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 385.46, ALogP 3.56, HBA 6, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2=O
InChIKey: TVJRAGSLXXBXQQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.32, ALogP 3.44, HBA 4, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(ccc1n2CC[C@H]1CCCN1C)C(=O)CC3
InChIKey: HCMMBTOYIMVPBJ-QGZVFWFLSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activation of p53 in human HT1080-L cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.48, ALogP 4.61, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: LFSWTUZKDFSREL-OBRDHALPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 693.62, ALogP 4.3, HBA 7, HBD 2, PSA 125.12, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: WEHMXUQKHFVNFA-DZGIFAGBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 657.57, ALogP 5.1, HBA 6, HBD 2, PSA 108.05, QED 0.26
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: FAYXICTUJPGQRQ-GYUFFBBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 660.53, ALogP 4.81, HBA 7, HBD 2, PSA 134.12, QED 0.2
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
InChIKey: OZBOMLNKMBJQDW-QDMMYLPHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 551.65, ALogP 3.72, HBA 6, HBD 3, PSA 117, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: XOTGKSFDRNMNQY-FEINMWSASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 616.52, ALogP 4.29, HBA 6, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: AUCPUCVXSILLHO-QDMMYLPHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 630.54, ALogP 4.22, HBA 6, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnccn2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: LWORELOKAQNWTQ-GZAZCRCBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 617.5, ALogP 3.69, HBA 7, HBD 2, PSA 116.76, QED 0.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: RIFATYMCUSPMBX-RIAYWLAYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 619.52, ALogP 4.8, HBA 6, HBD 2, PSA 104.12, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: IKLDGCFWCBGUCZ-FEINMWSASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 623.55, ALogP 4.01, HBA 6, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: KMHYVPFBZOIGRL-VPRHZQQDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 553.46, ALogP 3.6, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: VASRIQFKJJZKID-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 631.55, ALogP 2.63, HBA 7, HBD 2, PSA 125.12, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: FIIIMJJTBBJHIV-FXXKCHFVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 645.58, ALogP 3.02, HBA 7, HBD 2, PSA 125.12, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: URLHXBBEIISVEY-FXXKCHFVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 645.58, ALogP 3.02, HBA 7, HBD 2, PSA 125.12, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: MIHAQLKAZGVBQZ-MJFWUJRASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 566.68, ALogP 2.25, HBA 7, HBD 2, PSA 125.12, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: CBIBCHQFCAJEHI-WUAPDDLWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 550.68, ALogP 2.55, HBA 6, HBD 2, PSA 115.89, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: MQTWTRJTQGLJQD-DDUISNTDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 527.6, ALogP 1.23, HBA 8, HBD 2, PSA 141.92, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(C)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: RENIROBQFCXXQO-DZOOXPAISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 540.65, ALogP 0.98, HBA 8, HBD 2, PSA 133.71, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: XUSGYCMAJIJBII-ULLKZFKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylation by LC-MS/MS analysis
Measurement: Ki = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 627.73, ALogP 2.3, HBA 9, HBD 2, PSA 157.5, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: JJTKZZXKJLOOGG-UZIITKLFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylation by LC-MS/MS analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 591.69, ALogP 2.13, HBA 8, HBD 2, PSA 148.91, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: ZULRMJWNHUYYOE-DYRPNGKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylation by LC-MS/MS analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 575.69, ALogP 2.43, HBA 7, HBD 2, PSA 139.68, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: JHUGQHSVPSEAPO-FXXKCHFVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.6, ALogP 3.1, HBA 6, HBD 2, PSA 114.77, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged cIAP1 BIR3 domain (260 to 352) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: CWXNEODDUDWHDU-WKRVVKTRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 588.67, ALogP 3.94, HBA 8, HBD 2, PSA 132.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: XQLTTWCNAKDYIO-ZOEDVAEJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 402.5, ALogP 2.89, HBA 4, HBD 3, PSA 73.47, QED 0.61
Compound (SMILES): Cl.c1ccc(C(c2ccccc2)n2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: KQHLZZRPYWFICS-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.5, ALogP 5.27, HBA 3, HBD 0, PSA 21.06, QED 0.48
Compound (SMILES): c1ccc(COc2ccc(Cn3c(CN4CCCC4)nc4ccccc43)cc2)cc1
InChIKey: REQHIGMOPZYNOT-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.52, ALogP 5.26, HBA 4, HBD 0, PSA 30.29, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: NKXCLTRPFYGJMA-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 444.54, ALogP 2.83, HBA 4, HBD 2, PSA 81.75, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: HSRCYVWMJRQEPM-OGZMHEHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 486.62, ALogP 3.86, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: CRLVSSUTAOJKFE-PVMVIUQGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 416.53, ALogP 2.92, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: SYDYCZUJHMIIRH-OWEKSZQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 472.63, ALogP 4.33, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O.Cl
InChIKey: CRHRZPMSHOKHNW-MKSBGGEFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 436.56, ALogP 2.71, HBA 4, HBD 2, PSA 81.75, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O.Cl
InChIKey: BOYASMFQZGSUQJ-RQBPZYBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 450.58, ALogP 2.75, HBA 4, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(C(C)c2cccc3ccccc23)C1=O.Cl
InChIKey: TXDIADSHECYWQE-WUTIGZQISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 500.64, ALogP 4.42, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
InChIKey: PNJRQMGMROTWQX-OWEKSZQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 500.64, ALogP 4.17, HBA 4, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
InChIKey: PQJFVYVHOIOJEX-OGZMHEHASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 516.64, ALogP 3.87, HBA 5, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: BXIWKBWJRKXQTA-RIAYWLAYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 595.54, ALogP 4.63, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: RDZYMACFEJTPOY-QDMMYLPHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 615.53, ALogP 4.9, HBA 5, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: QBGRYKLTKRKXQV-GYUFFBBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 633.52, ALogP 5.04, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(F)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: JOONUKBNTJXHQT-GYUFFBBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 633.52, ALogP 5.04, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: ZNEDXNJVZVHOKQ-GYUFFBBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 633.52, ALogP 5.04, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: DPMXDKUIEMIVNP-YMZODZAASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 629.56, ALogP 5.21, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): c1ccc(CCNCCC2CCCc3sccc32)cc1
InChIKey: DNQVMQXXLVGDLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membrane after 120 mins by scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 285.46, ALogP 4.39, HBA 2, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): c1ccc(CCCNCCC2CCCc3sccc32)cc1
InChIKey: LOPJNCUIJKUCMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membrane after 120 mins by scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 299.48, ALogP 4.78, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): c1cc2c(s1)CCCC2CCNCC1CCCCC1
InChIKey: SQYZZCUUWHKLNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membrane after 120 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.48, ALogP 4.73, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cn1ncc2c1CCCC2CCN1CCC(c2ccccc2)CC1
InChIKey: HISWMUBSKQMWQQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.48, ALogP 4.11, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): c1ccc(CNCCC2CCCc3sccc32)cc1
InChIKey: LPRDAVWEILAQBO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membrane after 120 mins by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 271.43, ALogP 4.35, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C
InChIKey: KOQVGOKQWDKPML-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.43, ALogP 3.14, HBA 7, HBD 1, PSA 66.82, QED 0.5
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from dopamine D4 receptor (unknown origin) after 90 mins by scintillation counting analysis
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2cc(Cl)ccc2CN1
InChIKey: DRRYBJKRHULBHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5-HT3A receptor
Measurement: Ki = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: RXWKGWGRHBMWJE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 175.6 nM (pChEMBL 6.75)
Descriptors: MW 457.57, ALogP 4.57, HBA 2, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCN(C(=O)c1c(F)cccc1F)C2
InChIKey: NSDISEPQZGGKEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 457.57, ALogP 4.57, HBA 2, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCN(C(=O)c1c(F)cccc1F)CC2
InChIKey: MLCCORWSJXXYHH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 466.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.59, ALogP 4.96, HBA 2, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CCN(C(=O)c4c(F)cccc4F)CC3)C2)cc1
InChIKey: SXXCEOGXMKLJOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.47, ALogP 4.13, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCC3(CCN(C(=O)c4c(F)cccc4F)CC3)C2)cc1
InChIKey: VVNKNQZHNJHUFP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.45, ALogP 4, HBA 3, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: DLEGHEGQLWIBRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.89, ALogP 4.78, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: KBSLYWMFANXFDE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.44, ALogP 5.14, HBA 2, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: DXNGQGZRRCPLBN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.44, ALogP 5.02, HBA 3, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: YUQHAPORHJUVJU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 497.46, ALogP 5.07, HBA 3, HBD 1, PSA 61.88, QED 0.6