lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIKey: DYJPWLNHQUODAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 489.56, ALogP 3.66, HBA 7, HBD 4, PSA 151.99, QED 0.32
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: FOFHDVOENOAIGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 517.62, ALogP 4.26, HBA 7, HBD 3, PSA 129.21, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: GIXFRBHZNMDGTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 503.59, ALogP 3.92, HBA 7, HBD 4, PSA 138, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C
InChIKey: YKVXFJUHOCXIAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 545.67, ALogP 5.04, HBA 7, HBD 3, PSA 129.21, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: OQUASBDHCWBKGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 524.01, ALogP 4.26, HBA 7, HBD 4, PSA 138, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: LVHNHGTWHQOKPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 538.03, ALogP 4.6, HBA 7, HBD 3, PSA 129.21, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl
InChIKey: RZFJBSIAXYEPBX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 566.09, ALogP 5.38, HBA 7, HBD 3, PSA 129.21, QED 0.25
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(COC2=NO[C@]3(C2)C[C@H]2CC[C@@H](C3)N2)cc1
InChIKey: DGTGCVSZGXIWNP-GDXMXROQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN35428 from DAT in rat striatal membranes after 90 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.35, ALogP 2.59, HBA 4, HBD 1, PSA 42.85, QED 0.9
Compound (SMILES): Cl.O=C1C[C@]2(C[C@H]3CC[C@@H](C2)N3)ON1
InChIKey: TZKQIGWGATUIDT-QOXRGAPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN35428 from DAT in rat striatal membranes after 90 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 182.22, ALogP 0.09, HBA 3, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): CN1O[C@]2(CC1=O)C[C@H]1CC[C@@H](C2)N1.Cl
InChIKey: OGGUHQPYZCKPPA-HDXHDDBUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortical membranes after 60 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 196.25, ALogP 0.43, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN(Cc1cccs1)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: WCUGLWYOYKWQOZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl) coumarin as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 303.47, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN(Cc1ccsc1)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: SCUFQXWTPMFTIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.47, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN(Cc1cccn1C)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: UQBKPWLPJNCTLQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 300.45, ALogP 3.59, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QNSGKAUXQAMFRL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 432.55, ALogP 4.7, HBA 4, HBD 1, PSA 61.65, QED 0.36
Compound (SMILES): O=C(C(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: POWWGOUOWOWXCV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 445.54, ALogP 4.51, HBA 5, HBD 0, PSA 66.69, QED 0.24
Compound (SMILES): S=C(Sc1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NAABMQSLSKVNKX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 483.5, ALogP 6.23, HBA 3, HBD 0, PSA 6.48, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KVLHUOGVRDWEOS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 503.74, ALogP 5.95, HBA 4, HBD 0, PSA 26.79, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DIEIWNOFBIIDTA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.6, ALogP 5.38, HBA 5, HBD 0, PSA 49.62, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: GRNOLCLCOQBFCO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 494.6, ALogP 5.29, HBA 7, HBD 0, PSA 92.76, QED 0.2
Compound (SMILES): CN1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: PKVGDSWLGGXPQP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 0, PSA 92.76, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: QGLLEFNIRFZWDC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 329.36, ALogP 2.21, HBA 7, HBD 0, PSA 98.75, QED 0.36
Compound (SMILES): O=C1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: HQEGJODFJQIFTL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 341.37, ALogP 2.54, HBA 7, HBD 0, PSA 106.59, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: WGHMTMZWAILAPJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.39, ALogP 3.37, HBA 6, HBD 0, PSA 89.52, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCSCC2)c([N+](=O)[O-])c1
InChIKey: PKVLPRRSVJWGIF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.43, ALogP 2.93, HBA 7, HBD 0, PSA 89.52, QED 0.36
Compound (SMILES): CC1CCCC(C)N1C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UAAPDNSFAQQPGH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.44, ALogP 4.14, HBA 6, HBD 0, PSA 89.52, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCCC2)c([N+](=O)[O-])c1
InChIKey: KKPMDHCVTFXQJJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.36, ALogP 2.98, HBA 6, HBD 0, PSA 89.52, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: IBZKHOCHQLLEIC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.46, ALogP 5.72, HBA 6, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N(C2CCCCC2)C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: WEGSDCOCXNCVJZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.56, ALogP 5.85, HBA 6, HBD 0, PSA 89.52, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FHWAAZNOGGJAJI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.42, ALogP 4.01, HBA 6, HBD 0, PSA 89.52, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FZEZDKTZQVDJTR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 377.45, ALogP 4.4, HBA 6, HBD 0, PSA 89.52, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: JKEJZYZZGUWMNB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.43, ALogP 3.94, HBA 6, HBD 0, PSA 89.52, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: XFQKGBVNAYRDKS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.52, ALogP 5.58, HBA 6, HBD 0, PSA 89.52, QED 0.21
Compound (SMILES): CCOC1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)N1C.O=C(O)/C=C/C(=O)O
InChIKey: JORHWZRYTNRFGT-QSFZDLIISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN35428 from DAT in rat striatal membranes after 90 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 224.3, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.68
Compound (SMILES): CCOC1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)N1.O=C(O)/C=C/C(=O)O
InChIKey: XMWCADDSWNFJHG-BGAFKVJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN35428 from DAT in rat striatal membranes after 90 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 210.28, ALogP 1.41, HBA 4, HBD 1, PSA 42.85, QED 0.71
Compound (SMILES): CCOC1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)[N+]1(C)C.[I-]
InChIKey: NKWRDFUIOOZSKG-UOKSXECISA-M
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN35428 from DAT in rat striatal membranes after 90 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.34, ALogP 1.9, HBA 3, HBD 0, PSA 30.82, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ACGXKOXXJWJWLJ-WUUXXMBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 912.13, ALogP 1.56, HBA 10, HBD 9, PSA 270.94, QED 0.05
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: QTUXVJPACUPCQG-HUZBEKFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1081.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UKFQIMWHDWIVOT-MCDJICJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1059.3
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: YTDCVRAXKQUSGQ-MHFGADCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1228.57
Compound (SMILES): CCCOc1ccc(C[C@@H](CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LRXGJOXZHIWAFZ-XVDLPIACSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 579.78, ALogP 7.75, HBA 3, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@H](CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LRXGJOXZHIWAFZ-MAWGWABVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 579.78, ALogP 7.75, HBA 3, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@@H](CC2CCCCC2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PNLONEWDPBDYQU-PNXYMTDXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 571.8, ALogP 8.09, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): CCCOc1ccc(C[C@H](CC2CCCCC2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PNLONEWDPBDYQU-KHXABJNDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 571.8, ALogP 8.09, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: JTPMAMSWVIIMJN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 404.47, ALogP 3.7, HBA 7, HBD 0, PSA 92.76, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: TWTJJNZVFKUGMK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 3.7, HBA 7, HBD 0, PSA 92.76, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: AZGMAARRTGKISV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.51, ALogP 4.83, HBA 6, HBD 0, PSA 89.52, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: AOQZKMXSRQOYCY-QPJJXVBHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.54, ALogP 4.21, HBA 7, HBD 0, PSA 92.76, QED 0.28
Compound (SMILES): CC(c1ccccc1)N1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: UEWFLTHFUANTRV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.53, ALogP 4.26, HBA 7, HBD 0, PSA 92.76, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: OXLJDKFZQGQUEQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 494.6, ALogP 5.36, HBA 7, HBD 0, PSA 92.76, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: HUOKYZDXWZSSBQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.4, ALogP 4.46, HBA 7, HBD 0, PSA 92.76, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=S)Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIKey: XULZCLWLNCEQIA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 474.61, ALogP 5, HBA 7, HBD 0, PSA 92.76, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: TZWYCIMHWJSLEB-LWCONMITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1034.09
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: AAJCCATVSUSRCY-MDWZMJQESA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.38, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC
InChIKey: UNWOWTCKYWIPPH-YCRREMRBSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): C=CCOc1ccccc1C(=O)/C=C/c1ccc(OCC(=O)O)cc1
InChIKey: GCUXQHFHMNKHKE-FMIVXFBMSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.36, ALogP 3.61, HBA 4, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2F)cc1
InChIKey: OJCHTJUKVSFDMJ-FMIVXFBMSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 313.37, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OFCIHDDKDVHWGO-LICLKQGHSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.48, ALogP 5.32, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: BIVKJYMVOSZSCN-VGOFMYFVSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.45, ALogP 3.59, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCNCCC[n+]1c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc31)c1cc(N)ccc21.[Cl-].[Cl-]
InChIKey: BGWLYQZDNFIFRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 25 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 712.95, ALogP 7.2, HBA 6, HBD 6, PSA 135.9, QED 0.03
Compound (SMILES): Cc1c2oc3c(C)c(N)cc(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: YXHLJMWYDTXDHS-IRFLANFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1270.45
Compound (SMILES): NC(=O)[C@H](CCCNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1
InChIKey: CFXNTAQVKSBORV-OBXNHJGZSA-P
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1163.44
Compound (SMILES): NC(=O)[C@H](CCCNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)NC(=O)CCNC(=O)C(N)CNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1
InChIKey: NCDWDCAWJRKYEV-POGSWUJUSA-P
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1093.31
Compound (SMILES): NC(=O)[C@H](CCCCNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)NC(=O)CCCNC(=O)[C@@H](N)CCCCNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1
InChIKey: DFMGGAHVNBGTNP-OBXNHJGZSA-P
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1163.44
Compound (SMILES): NC(=O)C(CNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)NC(=O)[C@@H](N)CCCNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1
InChIKey: RUMMDAPDDLJACC-AVRFZLNTSA-P
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1022.23
Compound (SMILES): NC(=O)C(CNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1)NC(=O)CCCCCNC(=O)[C@@H](N)CCCCNC(=O)c1ccc(C[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc32)cc1
InChIKey: NSMWIFFOQGJUCP-ZOMBOAMHSA-P
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1149.41
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIKey: NMKIHZILXGGHHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.5 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 685.7, ALogP 8.68, HBA 8, HBD 4, PSA 92.36, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1nc(-c2ccccc2)c[nH]1
InChIKey: CHSADFYHBHZDPU-GUYCJALGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.42, ALogP 2.53, HBA 4, HBD 4, PSA 104.03, QED 0.55
Compound (SMILES): CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O
InChIKey: YBJJPNXZVZRDIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 390.48, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): COc1cc2c(cc1[C@H]1COc3cc(O)cc(O)c3C1=O)C=CC(C)(C)O2
InChIKey: WDJAZIFUJKIZSU-CQSZACIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 368.39, ALogP 3.65, HBA 6, HBD 2, PSA 85.22, QED 0.84
Compound (SMILES): COc1ccc([C@H]2COc3cc(O)cc(O)c3C2=O)cc1CC=C(C)C
InChIKey: MGSNGDMLFQANLV-MRXNPFEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 354.4, ALogP 3.97, HBA 5, HBD 2, PSA 75.99, QED 0.81
Compound (SMILES): CC(C)=CCc1cc2c(=O)c(-c3ccc(O)cc3O)coc2c(CC=C(C)C)c1O
InChIKey: DPJZYONMQLGZJE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 406.48, ALogP 5.59, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)CC(C(C)(C)O)O2
InChIKey: LKFQSODZCVNSSG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.48, ALogP 4.45, HBA 6, HBD 3, PSA 100.13, QED 0.54
Compound (SMILES): COC(c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)C(O)C(C)(C)O
InChIKey: LZZOZGIVJWVVNH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.5, ALogP 3.87, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3O)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: LCVXUFKGARHCPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using gastrin as substrate after 60 mins by immunofluorescence method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.31, ALogP 5.7, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Cn1cccc1CNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: IZBQNTQBTRAZDC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.42, ALogP 3.25, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CN(Cc1cccs1)C(=O)C12CC3CC(CC1C3)C2
InChIKey: MOBQMAZMZDNVNV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 275.42, ALogP 3.53, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(Cc1cccs1)C(=O)C1(C)CCCCC1
InChIKey: NFNWMPAFDVOSGC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 251.4, ALogP 3.68, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1ccc(C2(C(=O)N(C)Cc3cccs3)CC2)cc1
InChIKey: LDZFSHKFVOIAHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.41, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN(Cc1cccs1)C(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: FTWDOAGEQSWTCJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 305.83, ALogP 4.09, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(Cc1cccs1)C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIKey: ZIIHWQIIOIDUFI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 319.86, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN(Cc1cccs1)C(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: SVHYIDKHQWTZIS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.88, ALogP 4.87, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CN(Cc1cccs1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: RDHPRHXSDFSWKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl) coumarin as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.44, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1ccsc1CN(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XZSLGHXKJJBTBO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 303.47, ALogP 4.23, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CN(Cc1ccsc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: KYAFPEIUNVEVBY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.44, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(Cc1ccco1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: SAVMLGNHQVHYAY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.38, ALogP 3.45, HBA 2, HBD 0, PSA 33.45, QED 0.84
Compound (SMILES): CN(Cc1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: WECXXIXHKMZMPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 286.42, ALogP 3.2, HBA 2, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): Cn1cccc1CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QJBSHTHXHDZKAJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 272.39, ALogP 2.86, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C3CC3)c2Cc2ccccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MAAKWWYJBOXEMO-TXKDOCKMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 482.53, ALogP 1.64, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): CC(C)(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: UVJHZUDYSGNXSW-OPMJLWCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 498.58, ALogP 2.06, HBA 8, HBD 5, PSA 137.29, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: VKJYZOHVADWABC-TXKDOCKMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 484.55, ALogP 1.88, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): CCc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: XCMXDCFNSOJXGI-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 470.52, ALogP 1.32, HBA 8, HBD 5, PSA 137.29, QED 0.32
Compound (SMILES): Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: RYUGTJGWTQQEQV-AREVGRJGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.5, ALogP 1.07, HBA 8, HBD 5, PSA 137.29, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRWBPJPUNCXWHA-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2cccc(OCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SNLGAPNHYDFOJP-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BWVBGVJIPCDCGT-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.34, ALogP 0.2, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QTTGPCQMUZXLBI-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 420.34, ALogP -0.1, HBA 8, HBD 6, PSA 148.29, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SECXJIPBKZMDDF-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.34, ALogP -0.1, HBA 8, HBD 6, PSA 148.29, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RZCRYKBTIRFKTR-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 420.34, ALogP -0.1, HBA 8, HBD 6, PSA 148.29, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PZUKKHAOFDDMDG-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): Cc1cc(O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: WVGZFGBLAOTZSN-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.45, ALogP 0.32, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)c(C)c1
InChIKey: JDMDCYIKMZGDNP-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.48, ALogP 0.92, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1cccc(O)c1
InChIKey: NHXVMBUFLMKZJS-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 394.42, ALogP 0.01, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): Cc1cccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)c1
InChIKey: NVHIABZZZPHGEU-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.45, ALogP 0.61, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(C#N)cc1
InChIKey: UYGFLHJQPHZNCX-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.44, ALogP 0.17, HBA 8, HBD 5, PSA 151.85, QED 0.46
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(O)cc1
InChIKey: LZNSCJBZAOZHJT-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.42, ALogP 0.01, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): COc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: VOYFAOFWPPEKTF-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.45, ALogP 0.31, HBA 8, HBD 5, PSA 137.29, QED 0.44
Compound (SMILES): CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: RPUOXGAIOBWPQL-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.48, ALogP 0.86, HBA 7, HBD 5, PSA 128.06, QED 0.46