lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1=CC2=C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C)OC2=CC1=O
InChIKey: ZBJMJNFORKVCHU-MXNKGDRCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.48, ALogP 4.94, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): COc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)C1=C2
InChIKey: BUIFJDSTUGQXPL-NYVOZVTQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.48, ALogP 5.56, HBA 3, HBD 1, PSA 38.69, QED 0.73
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: XFFOMNJIDRDDLQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
InChIKey: UWQYBLOHTQWSQD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE-1 by Dixon plot analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: KNMMNUQOUANAJS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2OC
InChIKey: JAGJWSBNJZPDNL-FCSJJDFTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.52, ALogP 5.48, HBA 4, HBD 1, PSA 47.92, QED 0.74
Compound (SMILES): C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: FGWRUVXUQWGLOX-AFJQJTPPSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated oxygen evolution in Spinacia oleracea (spinach) thylakoid measured for 25 sec
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.48, ALogP 5.29, HBA 4, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CCCCCCCC(C)CCC/C(O)=C1\C(=O)C(C)N(C)C1=O
InChIKey: IIUKADSRGRMDQJ-MSUUIHNZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F
InChIKey: IMNADGBFDKRXGY-HDZLQULISA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]gp-120 from human CCR5 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.74, ALogP 9.06, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12
InChIKey: PLWMYIADTRHIMY-BNFAVABNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]gp-120 from human CCR5 receptor expressed in CHO cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.58, ALogP 5.28, HBA 3, HBD 1, PSA 54.37, QED 0.52
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312
InChIKey: GSPOYKSHFNFUKI-HDSNRSDKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]gp-120 from human CCR5 receptor expressed in CHO cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 523.63, ALogP 2.37, HBA 7, HBD 2, PSA 117.76, QED 0.35
Compound (SMILES): CC1OC(=O)c2c3c(c(O)c(O)c21)OC(C)(C)CC3
InChIKey: VXRIEWIAVSRHJN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP1alpha binding to human CCR5 receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.28, ALogP 2.43, HBA 5, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): OCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ABLRAGJKLQYRRX-LXHJOMHSSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.49, ALogP -2.4, HBA 9, HBD 9, PSA 173.87, QED 0.15
Compound (SMILES): OCC(O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZJRUOSSQTZGFJV-UHEPRFFZSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of Wistar rat intestinal lactase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIKey: MIZMDSVSLSIMSC-VYLWARHZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 639.83, ALogP 3.15, HBA 9, HBD 0, PSA 139.83, QED 0.32
Compound (SMILES): C=CC[C@@]12C=C(OC)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O
InChIKey: ARJPOKJXTYKNPF-KVHFVPOGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.39, ALogP 1.92, HBA 6, HBD 2, PSA 85.22, QED 0.8
Compound (SMILES): C=CC[C@@]12C=C(O)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O
InChIKey: MFZALPDMGKJEAT-GVNWIQEOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.36, ALogP 1.83, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): C=CCc1c(OC)cc(OC)c2c1OCO2
InChIKey: BTUCTWLEHBWHDN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 222.24, ALogP 2.16, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): COc1cc2c(c(OC)c1/C=C/CO)OCO2
InChIKey: FHTBHZMUOGZTQL-ONEGZZNKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 238.24, ALogP 1.44, HBA 5, HBD 1, PSA 57.15, QED 0.86
Compound (SMILES): C=CC[C@@]12C[C@H](OC)[C@@H](O)[C@@](OC)([C@@H]1O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C
InChIKey: ARPWINJFGMKMTO-LSBKNMPISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.45, ALogP 2.24, HBA 6, HBD 2, PSA 77.38, QED 0.77
Compound (SMILES): C=CC[C@@]12CC(=O)[C@@H](O)[C@@](OC)([C@@H]1O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C
InChIKey: HFRUTFXBVKAWAM-QOTPZCEWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 360.41, ALogP 1.79, HBA 6, HBD 2, PSA 85.22, QED 0.8
Compound (SMILES): C/C1=C\[C@H](O)C[C@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIKey: RTKZIRJGSBHFAV-BKHUMSDISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 250.34, ALogP 2.4, HBA 3, HBD 1, PSA 49.83, QED 0.67
Compound (SMILES): C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/[C@H](O)C1
InChIKey: NBVYFPSAUFQMAK-XVCAIJIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.34, ALogP 3.19, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIKey: BHCRVKVXJRBQJR-YPDHAKIYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIKey: OFWDHNGVKNRLFY-LHZKXVGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 558.49, ALogP 2.5, HBA 13, HBD 3, PSA 188.26, QED 0.3
Compound (SMILES): C/C1=C\[C@H](O)C[C@@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIKey: RTKZIRJGSBHFAV-VLROITNISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 250.34, ALogP 2.4, HBA 3, HBD 1, PSA 49.83, QED 0.67
Compound (SMILES): CCCCCC[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O
InChIKey: OHAVJEXAZZCXML-KDRYVUTISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 268.31, ALogP 0.68, HBA 5, HBD 2, PSA 79.29, QED 0.44
Compound (SMILES): C=CC[C@@]12C=C(OC)C(=O)[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O
InChIKey: RTLORDLGFCTXOX-IQUYCSQLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.42, ALogP 2.57, HBA 6, HBD 1, PSA 74.22, QED 0.8
Compound (SMILES): C=CC[C@@]12C=C(O)C(=O)[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O
InChIKey: TXEDTYYHGZODBU-KVHFVPOGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 358.39, ALogP 2.48, HBA 6, HBD 2, PSA 85.22, QED 0.8
Compound (SMILES): C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C
InChIKey: SSPDVRMNHFFRCE-JDEKTIPCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 372.42, ALogP 3.53, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): C=CCc1cc2c(c(OC)c1OC)OCO2
InChIKey: LIKYNOPXHGPMIH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.24, ALogP 2.16, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): C=CCc1c(OC)cc2c(c1OC)OCO2
InChIKey: DLXIQKGNIITZEK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 222.24, ALogP 2.16, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): COc1c(/C=C/CO)cc2c(c1OC)OCO2
InChIKey: SNICMNWLOMALIJ-ONEGZZNKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.24, ALogP 1.44, HBA 5, HBD 1, PSA 57.15, QED 0.86
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIKey: UXYYOHOTPOQJPD-OEPOZYLCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 234.34, ALogP 3.43, HBA 2, HBD 0, PSA 29.6, QED 0.6
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: VWQNZPASHLNLEM-WKSZPJAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](C)[C@H](O)[C@H]1O
InChIKey: QGPZJURATJCKHO-KNRSITRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 474.42, ALogP 1.35, HBA 11, HBD 5, PSA 176.12, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1O
InChIKey: APRVHMRKRPHQLM-NDUFOHEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 474.42, ALogP 1.35, HBA 11, HBD 5, PSA 176.12, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: AGQLGMXLTFMOAP-OEHKQELHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 474.42, ALogP 1.35, HBA 11, HBD 5, PSA 176.12, QED 0.35
Compound (SMILES): CCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(O)c1
InChIKey: LPRPIMHDDACJHT-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-VPCNSNALSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: KHBJLRRAMCJZLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.42, ALogP 4.4, HBA 4, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: LRYVDYNQYBMNJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 292.42, ALogP 4.52, HBA 3, HBD 0, PSA 43.37, QED 0.42
Compound (SMILES): COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc6c(c5)OCO6)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIKey: GSWZMFDCPMPHDL-FZBBBUCASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 716.82, ALogP 7.54, HBA 11, HBD 2, PSA 123.53, QED 0.13
Compound (SMILES): O=C1Oc2cc(O)c3c(c2[C@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@H](O)C3
InChIKey: RNDNBGULZNCSNB-QCWIYXSRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 542.5, ALogP 3.59, HBA 10, HBD 6, PSA 166.14, QED 0.16
Compound (SMILES): C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin converting enzyme (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: VYPFYBBXIZBMND-KUIUNYDASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of carboxypeptidase A in bovine pancreas assessed as reduction in hydrolysis of hippuryl-L-phenylalanine using hippuryl-L-phenylalanine as substrate measured after 2 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 866.07, ALogP 3.11, HBA 9, HBD 9, PSA 255.6, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: FUQPCSMHHDRTPK-KUIUNYDASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of carboxypeptidase A (unknown origin) assessed as reduction in degradation of N-(4-methoxyphenylazoformyl)-Phe-OH using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 923.13, ALogP 1.72, HBA 10, HBD 12, PSA 317.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: HXYYQLNMRLHXGK-KORPHNGVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of carboxypeptidase A (unknown origin) assessed as reduction in hydrolysis of hippuryl-L-phenylalanine using hippuryl-L-phenylalanine as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 930.11, ALogP 3.41, HBA 10, HBD 10, PSA 275.83, QED 0.11
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31
InChIKey: KYVJVURXKAZJRK-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 313.35, ALogP 2.52, HBA 5, HBD 3, PSA 70.95, QED 0.79
Compound (SMILES): COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)ccc(O)c12
InChIKey: JOXWHCNNDTWJPX-CHWSQXEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 71890 nM (pChEMBL 4.139999866485596)
Descriptors: MW 379.46, ALogP 4.54, HBA 5, HBD 4, PSA 81.95, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: WURBVZBTWMNKQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9289.66 nM (pChEMBL 5.03000020980835)
Descriptors: MW 293.75, ALogP 3.12, HBA 5, HBD 0, PSA 57.01, QED 0.87
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: OJXQLGQIDIPMTE-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O
InChIKey: GVQOVMKBYJKZSY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 5.08, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC
InChIKey: CJGYSWNGNKCJSB-YVLZZHOMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45
Compound (SMILES): N[C@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-REOHCLBHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): C/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIKey: PSSOTMPEBLYOAS-MGULVPRESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta after 60 mins
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 470.74, ALogP 7.79, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): C=C1CC/C=C(\C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C
InChIKey: SXWKLEULMBLXJM-PCRFWOPQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.38, ALogP 3.45, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIKey: BIXZHMJUSMUDOQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 207.02, ALogP 2.48, HBA 3, HBD 1, PSA 69.16, QED 0.44
Compound (SMILES): CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIKey: PXMNMQRDXWABCY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.82, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIKey: QGHREAKMXXNCOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 1.79, HBA 6, HBD 4, PSA 100.72, QED 0.6
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChIKey: QUQPHWDTPGMPEX-QJBIFVCTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.57, ALogP -1.16, HBA 15, HBD 8, PSA 234.29, QED 0.18
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1
InChIKey: QMIBOFBCPAGGAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.28, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): C[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIKey: KWILGNNWGSNMPA-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 178.19, ALogP 1.49, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1OC
InChIKey: UTEAJHNFBCLZHN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 301.3, ALogP 2.12, HBA 6, HBD 2, PSA 80.92, QED 0.71
Compound (SMILES): Oc1cc(O)cc(CCC/C=C\CCCCCCCCCc2cc(O)cc(O)c2)c1
InChIKey: PFIQXUYXVYYERO-ALCCZGGFSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 412.57, ALogP 6.75, HBA 4, HBD 4, PSA 80.92, QED 0.2
Compound (SMILES): Oc1ccc(C2CCc3ccc(O)cc3O2)cc1
InChIKey: YXMLGIGHGPSEKA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: RJURFGZVJUQBHK-IIXSONLDSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1255.44
Compound (SMILES): C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: KEVYVLWNCKMXJX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.54, ALogP 6.36, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: LFFQVHXIFJLJSP-IZLXSDGUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed-type inhibition of human BuChE assessed as enzyme-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-XZWHSSHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: IIQSJHUEZBTSAT-VMPREFPWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: DFOCUWZXJBAUSQ-URLMMPGGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: XGEAUXVPBXUBKN-WUFINQPMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3c(ccc5c3[C@H](C2)N(C)CC5)O4)CCN1C
InChIKey: IGGMWDYWFSLMOW-SVBPBHIXSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 576.69, ALogP 7.25, HBA 7, HBD 0, PSA 52.63, QED 0.22
Compound (SMILES): CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: SBPBAQFWLVIOKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 350.59, ALogP 4.72, HBA 5, HBD 0, PSA 40.58, QED 0.55
Compound (SMILES): [3H]C([3H])([3H])N1C[C@H](C(=O)N(CC)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VAYOSLLFUXYJDT-QZGBZKRISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor expressed in HEK293 cells by saturation binding method
Measurement: Kd = 52.84 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.44, ALogP 2.91, HBA 2, HBD 1, PSA 39.34, QED 0.94
Compound (SMILES): Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: QORVDGQLPPAFRS-XPSHAMGMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O
InChIKey: UPNQAUFZWGKHGZ-IAURBROLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 641.77, ALogP 3.13, HBA 6, HBD 4, PSA 148.15, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: AMKNOBHCKRZHIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.45, ALogP 5.09, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: GXDURRGUXLDZKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.5, ALogP 5.87, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIKey: TUGAUFMQYWZJAB-FPLPWBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 Protease
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 318.5, ALogP 6.51, HBA 2, HBD 2, PSA 40.46, QED 0.32
Compound (SMILES): COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIKey: PQQRNPDHSJDAGV-HQSXISOASA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  24400 nM (pChEMBL 4.61299991607666)
Descriptors: MW 582.6, ALogP -0.14, HBA 13, HBD 7, PSA 196.99, QED 0.2
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: NPJICTMALKLTFW-OFUAXYCQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.86, ALogP 5.85, HBA 6, HBD 4, PSA 99.38, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2)ccc1O
InChIKey: SFDANOZEVFTUOG-VQHVLOKHSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: YJXDGWUNRYLINJ-BHAPSIHVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
Compound (SMILES): CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIKey: HCEYJYMNIQHPPK-DXTZDJJUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.54, ALogP 3.99, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: SSNQAUBBJYCSMY-KNTMUCJRSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.38, ALogP 1.03, HBA 8, HBD 3, PSA 125.82, QED 0.49
Compound (SMILES): COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34
InChIKey: MTAWKURMWOXCEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.37, ALogP 2.61, HBA 7, HBD 0, PSA 82.12, QED 0.39
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2
InChIKey: NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.81, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DFPMSGMNTNDNHN-ZPHOTFPESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 580.54, ALogP -1.17, HBA 14, HBD 8, PSA 225.06, QED 0.2
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O
InChIKey: XOKVHFNTYHPEHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.31, ALogP 2.69, HBA 7, HBD 3, PSA 122.52, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(CC(=O)c1cc(O)ccc1O)C(=O)O
InChIKey: PNXHXPQJFNVWQM-OVCLIPMQSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal mucosa assessed as reduction in glucose production using sucrose as substrate measured after 40 mins by glucose oxidase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.45, ALogP 4.84, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: HVWYYWIRLPBRTO-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [1,2-3H]5-carboxamidotryptamine from human 5HT1D receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.3, ALogP 0.72, HBA 3, HBD 6, PSA 135.89, QED 0.23
Compound (SMILES): O=C(O)CC[N+](=O)[O-]
InChIKey: WBLZUCOIBUDNBV-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 119.08, ALogP -0.26, HBA 3, HBD 1, PSA 80.44, QED 0.41
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-KAZBKCHUSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibition of Caldocellum saccharolyticum beta-glucosidase assessed as p-nitrophenol release at pH 5 by spectrometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C
InChIKey: CYHGEJACRPDZDP-IKNWHQMFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 488.53, ALogP 2.15, HBA 9, HBD 2, PSA 144.27, QED 0.32
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](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FNMHEHXNBNCPCI-QEOJJFGVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 91410 nM (pChEMBL 4.039999961853027)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1
InChIKey: TVHDZSRRHQKNEZ-MGFONVBGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand binding domain by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C1
InChIKey: YSFNIVKHYKBKHI-ZDNSCYFHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand binding domain by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.48, ALogP 5.11, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PGOYMURMZNDHNS-MYPRUECHSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: CCFQLQIYEHITNK-SSORVZQWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand binding domain by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.71, ALogP 7.23, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)CC[C@]12C)C(=O)O
InChIKey: JMOPTHLWCJXLBX-IJAJUTMCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand binding domain by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.71, ALogP 7.4, HBA 2, HBD 2, PSA 57.53, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-SPGSYPTKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand binding domain by HTRF assay
Measurement: EC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCC45CC6CC(CC(C6)C4)C5)CCC[C@@]23C)C1
InChIKey: PQFNGPLIFDHHQQ-PMFBIFCRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand binding domain by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.72, ALogP 7.45, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O
InChIKey: LGOZXNLEMXJIMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 729.87, ALogP 5.13, HBA 11, HBD 5, PSA 211.84, QED 0.05