lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: UYTYPQVLRVEZRK-XIFFEERXSA-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 566.75, ALogP 6.61, HBA 4, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: FYFQDKSOZLVEKB-UMSFTDKQSA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 580.77, ALogP 6.96, HBA 4, HBD 0, PSA 56.33, QED 0.29
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: YMWWVNRTXMJCON-YTTGMZPUSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.72, ALogP 6.35, HBA 4, HBD 1, PSA 79.11, QED 0.35
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: QKHYIMUJIVRLOX-YTTGMZPUSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 553.7, ALogP 6.95, HBA 4, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-SKCUWOTOSA-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 > 16000 nM (pChEMBL 4.796000003814697)
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-DWACAAAGSA-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 = 14 nM (pChEMBL 7.849999904632568)
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-RBISFHTESA-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 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FPBBMOPREIDYGA-LXFBAYGMSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 566.19, ALogP 6.14, HBA 4, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FPBBMOPREIDYGA-FIPFOOKPSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 566.19, ALogP 6.14, HBA 4, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): Cc1ccccc1C1CN(C2CCCCC2)C(=O)N1C1CCN(C(C)CCNC(=O)c2c(C)ncnc2C)CC1
InChIKey: MZSUZRLLPGOZDL-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 = 322 nM (pChEMBL 6.489999771118164)
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)CC2c2ccccc2F)CC1
InChIKey: KJRYGRVOCLJMQX-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 = 155 nM (pChEMBL 6.809999942779541)
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)CC2c2ccccc2Cl)CC1
InChIKey: KOCOTUUHHFPNEF-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 = 1526 nM (pChEMBL 5.820000171661377)
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: 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 = 11.7 nM (pChEMBL 7.929999828338623)
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: 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 = 10.4 nM (pChEMBL 7.980000019073486)
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: 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 = 5.8 nM (pChEMBL 8.239999771118164)
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: 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 = 25.9 nM (pChEMBL 7.590000152587891)
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: 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 = 34.8 nM (pChEMBL 7.460000038146973)
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: 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 = 175.8 nM (pChEMBL 6.75)
Descriptors: MW 590.77, ALogP 4.66, HBA 7, HBD 1, PSA 107.97, QED 0.42
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccc(Br)cc2)CC1
InChIKey: OBLSTCGAGZPSCE-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 = 700.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 611.63, ALogP 5.64, HBA 5, HBD 1, PSA 81.67, 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: 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 = 36.5 nM (pChEMBL 7.440000057220459)
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: 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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 564.75, ALogP 5.33, HBA 5, HBD 1, PSA 81.67, QED 0.47
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccnc2)CC1
InChIKey: NAECBSHMFGJZKH-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 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 533.72, ALogP 4.27, HBA 6, HBD 1, PSA 94.56, QED 0.54
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccn2)CC1
InChIKey: OROUXHYXSXXTGC-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 = 300.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.72, ALogP 4.27, HBA 6, HBD 1, PSA 94.56, QED 0.54
Compound (SMILES): Cc1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)n1
InChIKey: RTYGTGBSHLMYRK-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 = 117.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 547.75, ALogP 4.58, HBA 6, HBD 1, PSA 94.56, QED 0.52
Compound (SMILES): CCN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIKey: KADVKYIYVIUTGN-JWIMYKKASA-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 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 512.1, ALogP 4.82, HBA 4, HBD 1, PSA 68.78, QED 0.52
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: 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 = 7.5 nM (pChEMBL 8.119999885559082)
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(C(C)C)C[C@H]2c2ccccc2)CC1
InChIKey: LTECMHSUEOHWDT-QBGQUKIHSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 526.13, ALogP 5.21, HBA 4, HBD 1, PSA 68.78, QED 0.48
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C(C)(C)C)C[C@H]2c2ccccc2)CC1
InChIKey: COOGUPBOWLTOIX-QBGQUKIHSA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 540.15, ALogP 5.6, 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: 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 = 2.3 nM (pChEMBL 8.640000343322754)
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(C3CCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: DGHNQLRVFQCZFN-ZUILJJEPSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 552.16, ALogP 5.75, HBA 4, HBD 1, PSA 68.78, QED 0.42
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: PXIOXDVBYCVQHK-ZUILJJEPSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 568.16, ALogP 4.98, HBA 5, HBD 1, PSA 78.01, 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: 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 = 1.1 nM (pChEMBL 8.960000038146973)
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: 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 = 44.4 nM (pChEMBL 7.349999904632568)
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: 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 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccsc2)CC1
InChIKey: RQYNLNIHIFFLTK-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 572.22, ALogP 6.2, HBA 5, HBD 1, PSA 68.78, QED 0.38
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: 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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): O=C(c1ccsc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KYEYYPTUJSBZIP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 588.53, ALogP 7.02, HBA 5, HBD 0, PSA 67.34, QED 0.23
Compound (SMILES): CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DUHJCDZMEGDEOZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 442.38, ALogP 6.78, HBA 2, HBD 1, PSA 24.92, QED 0.44
Compound (SMILES): N#CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JHROTYQIVZBEAV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.36, ALogP 6.28, HBA 3, HBD 1, PSA 48.71, QED 0.46
Compound (SMILES): N#CC(NCc1cnccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PCZOLOPHILEIBL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.37, ALogP 6.14, HBA 3, HBD 1, PSA 48.71, QED 0.49
Compound (SMILES): N#CC(NCc1cnccc1-c1c(F)cccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ULMLHZBEGFAWRK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.35, ALogP 6.42, HBA 3, HBD 1, PSA 48.71, QED 0.44
Compound (SMILES): O=S(=O)(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CARUKZURMQHHGW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.39, ALogP 5.4, HBA 3, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): O=S(=O)(NCc1cnccc1-c1c(F)cccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UYJJWXCUZLXLBC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.38, ALogP 5.54, HBA 3, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZQMSLMXMLJVCIM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 582.5, ALogP 6.96, HBA 4, HBD 0, PSA 67.34, QED 0.23
Compound (SMILES): O=C(c1ccco1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VLUOMZIZEPXQGU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 572.46, ALogP 6.55, HBA 5, HBD 0, PSA 80.48, QED 0.25
Compound (SMILES): O=C(c1cccs1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: WHSKAJATDJULDA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.5, ALogP 7.69, HBA 3, HBD 0, PSA 33.2, QED 0.24
Compound (SMILES): O=C(c1ccsc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: NSBYWYWYJGEAKO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.5, ALogP 7.69, HBA 3, HBD 0, PSA 33.2, QED 0.24
Compound (SMILES): CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cnccc1-c1ccccc1)C(=O)c1ccco1
InChIKey: DFLNKQIQSDHWAQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 518.46, ALogP 7.78, HBA 3, HBD 0, PSA 46.34, QED 0.24
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: YEGSATWQBXVWBX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 449.7 nM (pChEMBL 6.349999904632568)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 15630 nM (pChEMBL 4.809999942779541)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (unknown origin)
Measurement: IC50 = 11660 nM (pChEMBL 4.929999828338623)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (unknown origin)
Measurement: IC50 = 9890 nM (pChEMBL 5)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (unknown origin)
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (unknown origin)
Measurement: IC50 = 10150 nM (pChEMBL 4.989999771118164)
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: 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 = 2.5 nM (pChEMBL 8.600000381469727)
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: 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 = 1633 nM (pChEMBL 5.789999961853027)
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: 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 = 585 nM (pChEMBL 6.230000019073486)
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: 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 = 650 nM (pChEMBL 6.190000057220459)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 173.3 nM (pChEMBL 6.760000228881836)
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: 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 = 23.7 nM (pChEMBL 7.619999885559082)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 36.7 nM (pChEMBL 7.429999828338623)
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: 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 = 533.3 nM (pChEMBL 6.269999980926514)
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: 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 = 293.3 nM (pChEMBL 6.53000020980835)
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: 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 = 0.267 nM (pChEMBL 9.569999694824219)
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: 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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 471.65, ALogP 4.89, HBA 4, HBD 0, PSA 36.02, QED 0.54
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 3 nM recombinant human topoisomerase-2alpha catalytic activity expressed in Saccharomyces cerevisiae JEL1 harboring topoisomerase1 deletion mutant assessed as reduction in supercoiled pBR322 DNA relaxation after 4 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 2.78, HBA 6, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2=O
InChIKey: TVJRAGSLXXBXQQ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human ARK5
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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 RCC45ConALuc 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
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: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 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: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (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: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
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: 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 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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
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 BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 436.56, ALogP 2.71, HBA 4, HBD 2, PSA 81.75, QED 0.7