lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CN1CCC(N(C)C2CCN(C(=O)OC[C@H]3CCC[C@@H](Cc4ccccc4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: XFFPXCKCDGMNFE-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 617.26, ALogP 5.12, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WKJIFFVPSGZRSA-WUFINQPMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.19, ALogP 5.58, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FMMQURLBVRREQY-SAPFGXBXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.19, ALogP 6.1, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: YQXKNZRDPZBYEE-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZVFYYUNCJRTCOQ-WQWAHSDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.13, ALogP 5.18, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: PIUIWUNTOBSJLS-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MDCFFHONKSCJGV-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: KZPKWWGBJWPHLN-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SECUIVXEQRIXKP-WLSNNGNMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.12, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCHVNBOTRLPDIE-ZEIVTJPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.18, ALogP 6.24, HBA 5, HBD 0, PSA 70.16, QED 0.4
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: XRMGQEUJTZXKOW-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUGYKOAXOOAKME-LCDJUMEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 610.17, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GENDGMJZVTUESB-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AYPPOWPEGSXNSJ-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: CFQQVQBSOVDKEE-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CCC2CCCCC2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YXBCRJFFPSUINZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.88, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIKey: SEAJQOVPCNEQHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.94, ALogP 4.22, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YYDLJWLXGUNJPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.99, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OHFJICWVVWUTLZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.95, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WROVAGDTPCEDAQ-HYBUGGRVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.16, ALogP 3.9, HBA 6, HBD 0, PSA 73.4, QED 0.54
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MFAXLGACINNOJC-DENIHFKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.09, ALogP 4.36, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-RCZVLFRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CN1CCC(N(C)C2CCN(C(=O)OC[C@H]3CCC[C@@H](Cc4ccccc4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: XFFPXCKCDGMNFE-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 617.26, ALogP 5.12, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WKJIFFVPSGZRSA-WUFINQPMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.19, ALogP 5.58, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FMMQURLBVRREQY-SAPFGXBXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.19, ALogP 6.1, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: YQXKNZRDPZBYEE-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZVFYYUNCJRTCOQ-WQWAHSDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.13, ALogP 5.18, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: PIUIWUNTOBSJLS-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MDCFFHONKSCJGV-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: KZPKWWGBJWPHLN-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SECUIVXEQRIXKP-WLSNNGNMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.12, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCHVNBOTRLPDIE-ZEIVTJPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.18, ALogP 6.24, HBA 5, HBD 0, PSA 70.16, QED 0.4
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: XRMGQEUJTZXKOW-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUGYKOAXOOAKME-LCDJUMEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 610.17, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GENDGMJZVTUESB-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AYPPOWPEGSXNSJ-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: CFQQVQBSOVDKEE-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: AXNVHPCVMSNXNP-IVKVKCDBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1131.27
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: AXNVHPCVMSNXNP-OXPBSUTMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1131.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QYNZDAXHBDWWFS-GZOAODGCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in presence of 0.1 mg/mL BSA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 602.86, ALogP 8.47, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QYNZDAXHBDWWFS-BECYFJCGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in presence of 0.1 mg/mL BSA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 602.86, ALogP 8.47, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): O=C(CCc1ccccc1)C[C@@H]1C[C@@H](c2ccccc2)c2c(cc(/C=C/c3ccccc3)oc2=O)O1
InChIKey: IAIGBNIWSBFKNA-FIACUDKOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 476.57, ALogP 6.69, HBA 4, HBD 0, PSA 56.51, QED 0.28
Compound (SMILES): CCC(=O)c1ccc(OC)c(OC)c1
InChIKey: SBMSBQOMJGZBRY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 194.23, ALogP 2.3, HBA 3, HBD 0, PSA 35.53, QED 0.69
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1
InChIKey: SVTCZHIDEDUTBH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 356.42, ALogP 4.14, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): C=CCc1cc(OC)c2c(c1)OCO2
InChIKey: BNWJOHGLIBDBOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 192.21, ALogP 2.15, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O
InChIKey: BGXFQDFSVDZUIW-LBPRGKRZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIKey: CUKSFECWKQBVED-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 328.36, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): CC(C)(O)[C@@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIKey: GCGLPSVDVGXRFN-AMKDLFIQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep placental COX2 by liquid scintillation counter
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 488.71, ALogP 5.92, HBA 4, HBD 3, PSA 94.83, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C/C=C/C(C)(C)O)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)CC3
InChIKey: SZJHDEBBAHZWAS-JYUDEBFNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep placental COX2 by liquid scintillation counter
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 646.86, ALogP 4.98, HBA 9, HBD 4, PSA 142.75, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)CC3
InChIKey: NLXRBHRYKXMKNJ-UHWFYCGOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep placental COX2 by liquid scintillation counter
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 630.86, ALogP 6.01, HBA 8, HBD 3, PSA 122.52, QED 0.23
Compound (SMILES): COC(=O)CC(C)(O)CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)CC3
InChIKey: PIKUUXNDOMSKCQ-DFXGZFGXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 from ram seminal vesicles by liquid scintillation counter
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 746.98, ALogP 5.7, HBA 11, HBD 4, PSA 169.05, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO
InChIKey: UHIGZYLCYRQESL-VJWFJHQPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.45, ALogP 0.13, HBA 11, HBD 7, PSA 186.37, QED 0.16
Compound (SMILES): CC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)C[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]21
InChIKey: VYIQDOVNWPEWRJ-JVQIYTTCSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.67, ALogP 5.38, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GLNADSQYFUSGOU-GPTZEZBUSA-J
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPase 1B
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): COc1cc2c(c3oc(=O)ccc13)C=CC(C)(C)O2
InChIKey: ZNMRQYJUVCXNGK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 258.27, ALogP 2.99, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): O=C1C(c2ccccc2)=C(O)C(=O)c2c1oc1cc(O)c(O)cc21
InChIKey: IRVBIXGZKXYMHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged human src kinase expressed in Sf9 cells by DELFIA assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 322.27, ALogP 3.19, HBA 6, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CCN2CCC[C@@H]12
InChIKey: AVBKRVFZNFJQBK-FVCCEPFGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in insect Sf9 cells
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.36, ALogP 1.42, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O
InChIKey: LSSNBHGWOAHIQS-LSDHHAIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 416.43, ALogP 2.72, HBA 8, HBD 1, PSA 92.68, QED 0.69
Compound (SMILES): COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC
InChIKey: ADGULOHTKSMBCP-PXAQALGRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 432.47, ALogP 2.82, HBA 8, HBD 1, PSA 84.84, QED 0.68
Compound (SMILES): CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
InChIKey: CTXCWPVELDJQRF-GWCFXTLKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 244.29, ALogP 2.48, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC1=C[C@@H](O)[C@@]23O[C@]2(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]13
InChIKey: QKIQAUSGMKJYFS-CWFCOSEVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 98200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 262.3, ALogP 1.49, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CO[C@@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: UUUXPUGZNDRYSV-GCKMJXCFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.4, ALogP 3.16, HBA 6, HBD 0, PSA 55.38, QED 0.81
Compound (SMILES): O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IQAMTZLKUHMPPE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: GDVRUDXLQBVIKP-HQHREHCSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli using DL-glyceraldehyde as substrate after 5 mins by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.26, ALogP -2.24, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1cc(C[C@H]2C(O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: SOCNBZCAGNYAED-OKFXBHNASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.44, ALogP 2.81, HBA 7, HBD 1, PSA 75.61, QED 0.76
Compound (SMILES): COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: VUNCHONBJWJYID-DLBZAZTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 446.5, ALogP 3.31, HBA 8, HBD 0, PSA 81.68, QED 0.51
Compound (SMILES): COc1cc(OC)c(OC)cc1CC(C)=O
InChIKey: AQZHZTTUVYQMIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 224.26, ALogP 1.84, HBA 4, HBD 0, PSA 44.76, QED 0.77
Compound (SMILES): CN(C)CCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br
InChIKey: PKWUEPCKAUUBLY-BQYQJAHWSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of FOXO1a nuclear export in PTEN-deficient cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 769.21, ALogP 6.77, HBA 5, HBD 1, PSA 54.04, QED 0.16
Compound (SMILES): CNCCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br
InChIKey: RATGKGRCESGIQD-VOTSOKGWSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of FOXO1a nuclear export in PTEN-deficient cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 755.18, ALogP 6.43, HBA 5, HBD 2, PSA 62.83, QED 0.16
Compound (SMILES): CCOc1cc(C[C@H]2COC(O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc2c1OCO2
InChIKey: PPKABVGOUVBEEX-HSQXHLSASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 446.5, ALogP 3.21, HBA 8, HBD 1, PSA 84.84, QED 0.63
Compound (SMILES): COc1cc(C[C@H]2COC(O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: PIYHDSUVUSVLGU-HSQXHLSASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.51, ALogP 3.1, HBA 8, HBD 1, PSA 84.84, QED 0.59
Compound (SMILES): COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: FDHFWHRGVDRJIK-IRXDYDNUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 404.46, ALogP 2.44, HBA 7, HBD 2, PSA 86.61, QED 0.63
Compound (SMILES): COc1cc(OC)c(C(=O)C(C)=O)cc1OC
InChIKey: UUZQHDNTPXKEID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 238.24, ALogP 1.48, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c(O)c(OC)c2)ccc1O
InChIKey: XMLWGUKRPGLJGA-CABCVRRESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.42, ALogP 2.7, HBA 7, HBD 2, PSA 94.45, QED 0.7
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O
InChIKey: WNEAAJKGMLICIY-QFIPXVFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): COc1cc([C@H]2OC[C@@H]3C(c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O
InChIKey: VJOBNGRIBLNUKN-ITZZLVQVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 2, PSA 86.61, QED 0.81
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SFMBHTKBXIQXHJ-LBIUZANVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 = 2866 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.75, ALogP 6.63, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: OZFWHMKAQGWDTK-RPSYARDLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 = 57430 nM (pChEMBL 4.239999771118164)
Descriptors: MW 528.77, ALogP 6.72, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIKey: XLPAINGDLCDYQV-SDTWUMECSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): CC(C)=CCc1c(O)c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIKey: SBHOAZQBEGVQLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 120 secs by Ellman spectroscopic method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.48, ALogP 5.61, HBA 5, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-MRXNPFEDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: GJDPGFHVEKFXEZ-SQIWNDBBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.47, ALogP 4.13, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1
InChIKey: HZKFHDXTSAYOSN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged human src kinase expressed in Sf9 cells by DELFIA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.29, ALogP 3.08, HBA 4, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccccc1
InChIKey: PNTORJXTFRBTDZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged human src kinase expressed in Sf9 cells by DELFIA assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 308.29, ALogP 2.78, HBA 5, HBD 3, PSA 94.83, QED 0.74
Compound (SMILES): O=C1C(O)=C(c2ccc(O)c(O)c2)C(=O)C(O)=C1c1ccccc1
InChIKey: GSHSUMLUNJWBPE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged human src kinase expressed in Sf9 cells by DELFIA assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 324.29, ALogP 2.49, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): O=C1C(O)=C(c2cc(O)c(O)c(O)c2)C(=O)C(O)=C1c1ccccc1
InChIKey: OZTXUNBXAHGFHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged human src kinase expressed in Sf9 cells by DELFIA assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.29, ALogP 2.19, HBA 7, HBD 5, PSA 135.29, QED 0.42
Compound (SMILES): CC/C=C/C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIKey: HSFPMLIZJAVYHM-NPNWTSAVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 291.43, ALogP 3.68, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C#CCCCCCCCCCCCC(O)CC(O)CO
InChIKey: OHLQBKZXSJYBMK-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.44, ALogP 3.01, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIKey: APDLCSPGWPLYEQ-WRBRXSDHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.7, ALogP 6.44, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(C)C)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ARWQONCLAGEDMW-VGOQXBOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 824.98, ALogP -1.02, HBA 10, HBD 10, PSA 294.11, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YSNKBNIOHORIHX-MSQPAANESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 844.97, ALogP -0.75, HBA 10, HBD 10, PSA 294.11, QED 0.05
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1
InChIKey: BIEZSEGUHJMPKG-FPLPWBNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 13114 nM (pChEMBL 4.880000114440918)
Descriptors: MW 330.56, ALogP 7.58, HBA 1, HBD 1, PSA 20.23, QED 0.26
Compound (SMILES): COc1ccc(C[C@H]2NCCc3cc(O)c(OC)cc32)cc1
InChIKey: HIMHLENXDBHLCU-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat striatal dopamine D1 receptor
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCc1cccc(O)c1
InChIKey: IFGRPNIAGKTMCH-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 57850 nM (pChEMBL 4.239999771118164)
Descriptors: MW 276.46, ALogP 6.25, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: MBYNDKVOZOAOIS-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.57, ALogP 7.28, HBA 2, HBD 2, PSA 57.53, QED 0.24
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: XLTANAWLDBYGFU-BVFBBISOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: VEPUCZUJLKAVNM-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 320.47, ALogP 5.94, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(O)c1
InChIKey: VBBLHZOJAWSCSP-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 30570 nM (pChEMBL 4.510000228881836)
Descriptors: MW 346.56, ALogP 7.29, HBA 2, HBD 2, PSA 40.46, QED 0.26
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FBSKJMQYURKNSU-ZLSOWSIRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIKey: UXOGOSLLGMYCNL-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 72320 nM (pChEMBL 4.139999866485596)
Descriptors: MW 292.46, ALogP 5.95, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O
InChIKey: MEYYEMQDVMMNNR-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10686
Assay: Inhibition of rat brain PI-PLCgamma1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 576.42, ALogP 3.34, HBA 12, HBD 6, PSA 250.08, QED 0.1
Compound (SMILES): C[C@@H]1CC[C@H]2[C@]13CC[C@@]1(C)O[C@]2(C)[C@@H](NCCCCN(C)CCCN(C)C)[C@H]1C3
InChIKey: JIRJLWLQLDLWSW-XNDBBLGPSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10686
Assay: Inhibition of rat brain PI-PLCgamma1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.67, ALogP 4, HBA 4, HBD 1, PSA 27.74, QED 0.56