lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1
InChIKey: TZKDUBUBNILMQS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.43, ALogP 4.57, HBA 3, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: XXHXSMOZEJLAPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.88, ALogP 5.22, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1
InChIKey: FTUKXVZQJYUFOE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.88, ALogP 5.22, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DKZHYTXKLNFHBO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.06, ALogP 5.64, HBA 5, HBD 1, PSA 81.06, QED 0.28
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccc(Cl)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KPNKOAZGTGSBGD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 586.5, ALogP 6.29, HBA 5, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CZLGMPDPXPGGHG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 586.5, ALogP 6.29, HBA 5, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NSESFZPAOUJYIA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511, ALogP 4.66, HBA 6, HBD 1, PSA 94.47, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(C)(=O)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RLVJORVSARULMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 434.9, ALogP 2.92, HBA 6, HBD 1, PSA 94.47, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: CTVCDHGOWRMVHI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.96, ALogP 4.55, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1
InChIKey: QHOXFUFHJOXIPS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 451.94, ALogP 4.24, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: PBDSGNFNHDVGOM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 486.38, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(C(F)(F)F)c2)CC1
InChIKey: OBMADRXYXXTZEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 521.53, ALogP 2.33, HBA 8, HBD 2, PSA 134.41, QED 0.52
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1
InChIKey: AFLCJXMOBVSHJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.52, ALogP 1.45, HBA 8, HBD 2, PSA 134.41, QED 0.57
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIKey: OMGQIHJJEYTELG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.47, ALogP 1.3, HBA 8, HBD 3, PSA 149.19, QED 0.45
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1
InChIKey: FHCSBLWRGCOVPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 453.53, ALogP 1.31, HBA 8, HBD 2, PSA 134.41, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C(=O)Nc1cccnc1
InChIKey: IEEBCOQGVKHYNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 438.51, ALogP 2.55, HBA 7, HBD 2, PSA 131.17, QED 0.63
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1
InChIKey: XNDBMYMVADOBNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 440.49, ALogP 1.39, HBA 8, HBD 2, PSA 140.4, QED 0.61
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIKey: HULMMZPBCUBDJN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.52, ALogP 1.21, HBA 8, HBD 3, PSA 143.2, QED 0.47
Compound (SMILES): CCN(CCN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIKey: YLBFKSSPFIKDLO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 469.57, ALogP 1.95, HBA 8, HBD 2, PSA 134.41, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JFUTVACYJYKVDU-PIBIMKELSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.4, ALogP 5.48, HBA 4, HBD 1, PSA 83.91, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZEMLYWMOSZRCQL-UWSZBUKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.45, ALogP 6.26, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): CC[C@@H](CO)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PSVIJRZZFHPPFN-LNGMVNIQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.39, ALogP 5.3, HBA 3, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-UCNVEGJOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-induced proliferation of human SJSA1 cells assessed as EdU incorporation by High content screening assay in presence of 10% serum
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc(O)cc1
InChIKey: IHPVXUVRRPAUIQ-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by competitive binding assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 389.33, ALogP 3.6, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(OC)c3)c(=O)oc2c1
InChIKey: FUDLPNVYTSNVGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation using [3H]-cAMP after 5 mins by liquid scintillation counter
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.46, ALogP 5.13, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(O)c3)c(=O)oc2c1
InChIKey: XPCYUTDSRGSELC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 338.4, ALogP 4.53, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: QSWWOJVUWCJUGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: JDDBODGIBAEVFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.4, ALogP 4.82, HBA 3, HBD 1, PSA 50.44, QED 0.52
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: MZCPYJQKQLUBAD-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 350.46, ALogP 5.43, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: JSJIONMPHFVJMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(C)c3)c(=O)oc2c1
InChIKey: QPKRAAIWDLDDGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.46, ALogP 5.43, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(C)c3)c(=O)oc2c1
InChIKey: XBDUOBWGVBKAJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: VZYCAUIYIZSPQY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.46, ALogP 5.13, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: YTMWQUZIAWWYFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.4, ALogP 4.53, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3Cl)c(=O)oc2c1
InChIKey: PSWHWCGBEPXOFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccc3Cl)c(=O)oc2c1
InChIKey: HEULDPGYVKUNLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.85, ALogP 5.48, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIKey: LRUUZTQRZXANAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1
InChIKey: LIKARPKWINWYAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.85, ALogP 5.48, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: XGVMJRRAQJNWAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.54, ALogP 6.64, HBA 3, HBD 0, PSA 39.44, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: ZDCIQHUTWQLKJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.51, ALogP 6.34, HBA 3, HBD 1, PSA 50.44, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(ccc3cc4c(ccc5oc(C(=O)O)cc54)cc32)o1
InChIKey: MBDNHHKZEBJSRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Competitive inhibition of PIM1 using KKRNRTLTV as substrate after 5 mins by scintillation counter in presence of [gamma-32P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.29, ALogP 4.88, HBA 4, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: FLNASPMZRNYEQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.5, ALogP 4.53, HBA 5, HBD 1, PSA 73.27, QED 0.49
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: VAUWUKVZPXCDOH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 463.52, ALogP 4.26, HBA 6, HBD 1, PSA 97.06, QED 0.49
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1
InChIKey: MAXMBSSGZYMDKT-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 494.55, ALogP 4.9, HBA 5, HBD 1, PSA 73.27, QED 0.41
Compound (SMILES): CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: MTNHQSSEAULFMW-MHZLTWQESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.51, ALogP 4.09, HBA 4, HBD 1, PSA 60.38, QED 0.64
Compound (SMILES): CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: ZHBQVFWGAQTZHO-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 515.98, ALogP 4.63, HBA 6, HBD 2, PSA 102.37, QED 0.4
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21
InChIKey: AQKMASIJQXIOKJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.42, ALogP 3.55, HBA 5, HBD 1, PSA 77.05, QED 0.6
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21
InChIKey: JLXRYBDDOAPKHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 431.42, ALogP 4.57, HBA 5, HBD 1, PSA 77.05, QED 0.52
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: JTYGZAPMRYLRCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 381.41, ALogP 3.69, HBA 5, HBD 1, PSA 77.05, QED 0.59
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1
InChIKey: UUWQNWDGYVGXQT-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.85, ALogP 4.74, HBA 4, HBD 1, PSA 56.84, QED 0.69
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1
InChIKey: METABQXTPBWILS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.86, ALogP 4.6, HBA 4, HBD 1, PSA 56.84, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)cc1
InChIKey: PKJHAIURSFBSII-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 345.4, ALogP 3.35, HBA 5, HBD 1, PSA 69.73, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1
InChIKey: KUSOYGILTFFDRU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.39, ALogP 2.74, HBA 6, HBD 1, PSA 82.62, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4ccc(F)nc4)c3)COC(N)=N2)cc1
InChIKey: RFRRGWXFYJGVKX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 363.39, ALogP 3.48, HBA 5, HBD 1, PSA 69.73, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1
InChIKey: WCJQDRXUNINKDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 363.39, ALogP 3.48, HBA 5, HBD 1, PSA 69.73, QED 0.72
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1
InChIKey: ZRSKBWQUUIETSK-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.37, ALogP 4.08, HBA 5, HBD 1, PSA 69.73, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21
InChIKey: VTQUDYRMABZDOU-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.61, ALogP 3.72, HBA 5, HBD 3, PSA 83.48, QED 0.54
Compound (SMILES): CCc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2
InChIKey: MVNAHFXMFHZPRR-RJGXRXQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 423.56, ALogP 3.09, HBA 5, HBD 3, PSA 83.48, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(Cl)cc21
InChIKey: GAJBSPCTRUBDAK-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.95, ALogP 3.18, HBA 5, HBD 3, PSA 83.48, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncccc21
InChIKey: KXWWMQRXUZFAKE-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.5, ALogP 2.53, HBA 5, HBD 3, PSA 83.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3)ccc1O2
InChIKey: GOFHXNZNUWXPRS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.4, ALogP 4.06, HBA 5, HBD 1, PSA 66.07, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3C)ccc1O2
InChIKey: OLAQBZBKMOPUOH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(C)c3)ccc1O2
InChIKey: NWMFBKUHCMUGKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(C)cc3)ccc1O2
InChIKey: XJPGCXFUFOVMHC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2
InChIKey: CPTSXKPUIKUWDU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2
InChIKey: NKHRLQPRZCHQJE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2
InChIKey: DXRYFIGXKYTLSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2
InChIKey: BTRULLDBMGKWLY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 442.39, ALogP 4.96, HBA 6, HBD 1, PSA 75.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2
InChIKey: LHGYIKYEZVLFIW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.39, ALogP 4.96, HBA 6, HBD 1, PSA 75.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3F)ccc1O2
InChIKey: HPIQWCZVOWLGJL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3F)ccc1O2
InChIKey: MZAQHZZELBJHGJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2
InChIKey: WIRKEQRUHLXVOQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2
InChIKey: NSIJUJTVSFVOSJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.41, ALogP 4.2, HBA 6, HBD 1, PSA 75.3, QED 0.71
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)c2cc(OC)ccc2O3)c1
InChIKey: MVXQIQQZUNOJEY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.41, ALogP 4.2, HBA 6, HBD 1, PSA 75.3, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2
InChIKey: KKLOGTHCFUTDNH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.86, ALogP 5.16, HBA 5, HBD 1, PSA 66.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: OBYZGFIQLJUGCH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.38, ALogP 3.59, HBA 6, HBD 1, PSA 78.96, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cnccc3F)ccc1O2
InChIKey: UNEXAFIOVQJXKJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.38, ALogP 3.59, HBA 6, HBD 1, PSA 78.96, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccnc(Cl)c3)ccc1O2
InChIKey: VAZIEHLSWRALTQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.83, ALogP 4.1, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2
InChIKey: OLJFMUPYPYNPMT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.39, ALogP 3.45, HBA 6, HBD 1, PSA 78.96, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-HXUWFJFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): CCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: GXLBLAWTCDBEDC-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.43, ALogP 3.63, HBA 7, HBD 1, PSA 91.85, QED 0.73
Compound (SMILES): CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: JWSHQJYDXNPIKG-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.45, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.71
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: NRRILVLCPJUGCY-FQELHTAISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.56, ALogP 3.61, HBA 6, HBD 2, PSA 81.59, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIKey: PSNRYUGYGZTZSY-ZWDAVXSWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.03, ALogP 3.01, HBA 7, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DMFQEDIRMMWZOK-ZPMCFJSWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.03, ALogP 3.54, HBA 6, HBD 1, PSA 72.8, QED 0.68
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: SBBKNPLQAOQYBE-SXSPYAJSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.07, ALogP 4.03, HBA 6, HBD 2, PSA 81.59, QED 0.63
Compound (SMILES): CC(C)N(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: MGQHBEKIVYECCS-DUXKGJEZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.03, ALogP 3.44, HBA 6, HBD 1, PSA 72.8, QED 0.7
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: UVHCRURXEOGIOT-ZPMCFJSWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.04, ALogP 2.87, HBA 7, HBD 2, PSA 90.82, QED 0.63