lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2Cl)CC1
InChIKey: KOCOTUUHHFPNEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 567.18, ALogP 5.53, HBA 5, HBD 1, PSA 81.67, QED 0.45
Compound (SMILES): Cc1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: WZRAMHXCXACTHM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.76, ALogP 5.19, HBA 5, HBD 1, PSA 81.67, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(Br)c2)CC1
InChIKey: ZRBNRFQNYULVHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 611.63, ALogP 5.64, HBA 5, HBD 1, PSA 81.67, QED 0.42
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(Cl)c2)CC1
InChIKey: VXUHJSADHJEBBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 567.18, ALogP 5.53, HBA 5, HBD 1, PSA 81.67, QED 0.45
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(F)c2)CC1
InChIKey: WFKZOGGTBBNGQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.72, ALogP 5.02, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(C#N)c2)CC1
InChIKey: MBWNJJUXRXDXKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 557.74, ALogP 4.75, HBA 6, HBD 1, PSA 105.46, QED 0.5
Compound (SMILES): COC(=O)c1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: SLEWUPBUEBQZJK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 157.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.77, ALogP 4.66, HBA 7, HBD 1, PSA 107.97, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: FRBJEUDAEXXYFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 560.79, ALogP 5.49, HBA 5, HBD 1, PSA 81.67, QED 0.46
Compound (SMILES): Cc1cc(F)cc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: RABMHVAUKSATIA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.75, ALogP 5.33, HBA 5, HBD 1, PSA 81.67, QED 0.47
Compound (SMILES): CCCN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIKey: DAQIALJXQJYJBM-QBGQUKIHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.13, ALogP 5.21, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCC3)C[C@H]2c2ccccc2)CC1
InChIKey: BUQGFMHFSZHCHF-UQTORGHUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 538.14, ALogP 5.36, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: UPDSQDKCTCPMPO-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 582.19, ALogP 5.23, HBA 5, HBD 1, PSA 78.01, QED 0.41
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccsc2)CC1
InChIKey: MSLNBTSKWRGVMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.76, ALogP 4.94, HBA 6, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-DFHRPNOPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: YEGSATWQBXVWBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 90.05 nM (pChEMBL 7.050000190734863)
Descriptors: MW 635.74, ALogP 6.81, HBA 8, HBD 1, PSA 89.05, QED 0.16
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-DTALUSPLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
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: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin)
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 659.81, ALogP 8.32, HBA 6, HBD 3, PSA 117.62, QED 0.12
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: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin)
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
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)Nc2cc(F)ccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: LVAQFNXQCURCMB-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin)
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
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: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin)
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
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: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin)
Measurement: IC50 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: HXXAFZHWNGQUDN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 0.203 nM (pChEMBL 9.6899995803833)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 0.208 nM (pChEMBL 9.680000305175781)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 0.833 nM (pChEMBL 9.079999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 0.633 nM (pChEMBL 9.199999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.67, ALogP 5.28, HBA 4, HBD 0, PSA 36.02, QED 0.5
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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)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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: 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 = 7100 nM (pChEMBL 5.150000095367432)
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: 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 = 8500 nM (pChEMBL 5.070000171661377)
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: 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 = 2100 nM (pChEMBL 5.679999828338623)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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: 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 = 12900 nM (pChEMBL 4.889999866485596)
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: 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 = 37800 nM (pChEMBL 4.420000076293945)
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 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 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 = 1000 nM (pChEMBL 6)
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]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: HSRCYVWMJRQEPM-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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
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(=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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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(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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 629.56, ALogP 5.21, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha2B-adrenoceptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 6.1 nM (pChEMBL 8.210000038146973)
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), 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 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 483.44, ALogP 5.02, HBA 3, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XEBPYVYDFYNHAK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.45, ALogP 4.88, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cc(O)ccc3F)CC2)C1
InChIKey: BNNOXUHHLZHEKE-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.45, ALogP 4.59, HBA 4, HBD 2, PSA 82.11, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4ncccc34)CC2)C1
InChIKey: XKWYEBRENWAKQW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 498.51, ALogP 5.29, HBA 4, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4[nH]cnc34)CC2)C1
InChIKey: DEGVDZROHGNGIT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 487.48, ALogP 4.62, HBA 4, HBD 2, PSA 90.56, QED 0.56
Compound (SMILES): Cc1cnc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)cn1
InChIKey: RSLYDLGWAOOXOL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.46, ALogP 3.84, HBA 5, HBD 1, PSA 87.66, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1
InChIKey: ZKOGFOSBZNGZPA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 478.47, ALogP 4.61, HBA 5, HBD 1, PSA 87.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCCCC3)CC2)C1
InChIKey: KYPNCYURWUZPAV-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 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 453.51, ALogP 5.01, HBA 3, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CC1CC1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: PNHSOZBQFDQOOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.45, ALogP 4.09, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: NYRLKWGAKARKIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH expressed in Sf9 insect cells 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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 427.47, ALogP 4.48, HBA 3, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: OOTLBIRBZZTHQA-SZPBEECKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 606.81, ALogP 4.57, HBA 10, HBD 2, PSA 139.96, QED 0.21
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: IPARVOCXYHGAKB-BNVDZZMOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.61, ALogP 1.88, HBA 9, HBD 3, PSA 122.89, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(co3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: QCQWCUMFGJQXIM-UOLLFOIHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 959.21, ALogP 4.29, HBA 18, HBD 4, PSA 245.78, QED 0.11
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1
InChIKey: AUKNZSATOILHNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 513.66, ALogP 4.57, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)ccn1
InChIKey: CSHNEQFLMBVIPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.67, ALogP 5.26, HBA 6, HBD 1, PSA 65.7, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: UADYGGCZODNWRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.67, ALogP 2.93, HBA 9, HBD 1, PSA 96.41, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: CTGSDVZVJSPCBE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.65, ALogP 2.57, HBA 9, HBD 1, PSA 113.48, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5CC4)CC3)CC2)ccn1
InChIKey: ROIWDPBJIDVJNS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.62, ALogP 3.06, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: WXNHTAGZWUGZCQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.62, ALogP 3.41, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CCC2
InChIKey: PTPOPPWALKSUMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: BMWUIIPULBWCPO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1
InChIKey: NVORSIAIADQRIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.61, ALogP 2.89, HBA 6, HBD 2, PSA 77.73, QED 0.72
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: STNAHDQLZLCSLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.59, ALogP 3.02, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: WAEWFNQGFKVNEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.6, ALogP 2.89, HBA 6, HBD 1, PSA 89.49, QED 0.73
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1
InChIKey: BYPZYWWDUSSBJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.56, ALogP 2.97, HBA 5, HBD 1, PSA 65.7, QED 0.8
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1
InChIKey: MLBBOYBRPZGZGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.55, ALogP 3.11, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: VBAGFAWQNDYXGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.68, ALogP 3.55, HBA 6, HBD 1, PSA 70.63, QED 0.57
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIKey: NEPGOHXZJPYLLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 513.66, ALogP 4.64, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc(O)c12
InChIKey: CCSIEQWILAQNOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 542.68, ALogP 4.81, HBA 8, HBD 2, PSA 91.07, QED 0.28
Compound (SMILES): COc1cc(OCCCN2CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc2occc(=O)c12
InChIKey: TZWXGPOBAFCOHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 556.71, ALogP 5.12, HBA 8, HBD 1, PSA 80.07, QED 0.26
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PQVCLIWXIHZOHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 526.68, ALogP 5.11, HBA 7, HBD 1, PSA 70.84, QED 0.29