lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C[C@@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(=O)OC
InChIKey: YYBIEDBGDCCHID-UONOGXRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 523.5, ALogP -0.82, HBA 11, HBD 2, PSA 175.87, QED 0.27
Compound (SMILES): CC(C(=O)NO)c1ccccc1
InChIKey: BRSJAMGWFMNNTO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.19, ALogP 1.3, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(NO)C(Cc1ccccc1)c1ccccc1
InChIKey: SZZUTOJFUFBUFD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.52, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NO
InChIKey: KJWWMOZTYMOMEU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.71, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): c1ccc(C[C@H]2CC[C@@H](Cc3ccccc3)N2)cc1
InChIKey: JWFLOEKZECISRU-HDICACEKSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 251.37, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CC(C(=O)NO)(c1ccccc1)c1ccccc1
InChIKey: LDAQHFMKFUATRE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 241.29, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(NO)C1c2ccccc2Cc2ccccc21
InChIKey: SIYRPEHGIQLXJG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 239.27, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(NO)C1c2ccccc2Oc2ccccc21
InChIKey: ULUVQBMMAOHWSH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 241.25, ALogP 2.43, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CN1c2ccccc2C(C(=O)NO)c2ccccc21
InChIKey: QZUGUUMWGJYJFD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 254.29, ALogP 2.41, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXMWJJLAVBIJKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): COC(=O)[C@@H](CS)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: COVJQHAKHFTHTI-QWHCGFSZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.53, ALogP -0.45, HBA 10, HBD 3, PSA 149.57, QED 0.22
Compound (SMILES): O=C(CN1C(=O)CC[C@H](NC(=O)c2cc(O)c(O)c(O)c2)C1=O)NO
InChIKey: VKMSYYVXWGESJB-ZETCQYMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.29, ALogP -1.44, HBA 8, HBD 6, PSA 176.5, QED 0.16
Compound (SMILES): O=C(O)CNC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(O)c(O)c(O)c2)C1=O
InChIKey: MMHBTDBOTFNEQS-QMMMGPOBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.32, ALogP -1.75, HBA 8, HBD 6, PSA 193.57, QED 0.24
Compound (SMILES): O=C(NO)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HHJNWMNXSDYVHL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 263.24, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cc(=O)c(O)co1
InChIKey: FIDUCYJXWXTROD-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.31, ALogP 0.67, HBA 6, HBD 3, PSA 131.86, QED 0.71
Compound (SMILES): Cc1ccccc1C#Cc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: DTLXONDGDBQMQS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.13, ALogP 3.95, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4C(F)(F)F)c3)nn2CCCN2CCOCC2)C1
InChIKey: GEABWXZOIWYIBN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 607.1, ALogP 4.66, HBA 6, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc3ncn(-c4ccc([S+](C)[O-])cc4)c3c2)o1
InChIKey: ZYOCBZQEEMRFOK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.42, ALogP 4.33, HBA 4, HBD 0, PSA 54.02, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)no1
InChIKey: JLFKBOGEUSGFBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.39, ALogP 4.2, HBA 5, HBD 0, PSA 75.12, QED 0.52
Compound (SMILES): Cc1noc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)n1
InChIKey: CCZYTZLJEVDQED-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.39, ALogP 4.2, HBA 5, HBD 0, PSA 75.12, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(S)o4)cc23)cc1
InChIKey: INXNKUSMLVWENP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 356.43, ALogP 4.18, HBA 6, HBD 1, PSA 75.12, QED 0.44
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(SCc2ccccc2)cc1
InChIKey: GUOBGIGORNBZEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.47, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): NC(=O)[C@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: CGJRRFJDMMUHJW-GFCCVEGCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.4, ALogP 1.53, HBA 7, HBD 3, PSA 117.23, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: RPLGLPFQGFBRBL-IBGZPJMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.5, ALogP 3.68, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): CCCN1CCN(c2nc3cnccc3s2)CC1
InChIKey: LXUYYRCOPIHUEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at guinea pig jejunum histamine H3 receptor by electric field stimulation assay
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 262.38, ALogP 2.22, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.49, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: RHVZNDSIRXZLID-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 304.35, ALogP 5.68, HBA 3, HBD 0, PSA 35.51, QED 0.49
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1
InChIKey: XCJJDOWGIZSDKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.43, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccn1
InChIKey: CQCYZYXYLGEQJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 204.08 nM (pChEMBL 6.690000057220459)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): Fc1ncccc1-c1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: UHPDNBNYOLQPBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1363.64 nM (pChEMBL 5.869999885559082)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): COc1ccccc1C#Cc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: XJJNENUMGXEOPX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 569.13, ALogP 3.65, HBA 7, HBD 0, PSA 76.9, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1
InChIKey: HTETYXGBZGVYRM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.33, ALogP 5.37, HBA 3, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): Nc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: KNOLRZUQOTZHDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 317.46, ALogP 2.73, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: CDQJEORKSUXXIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.46, ALogP 3.02, HBA 6, HBD 0, PSA 56.05, QED 0.85
Compound (SMILES): Clc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: QUGZEKVHJOWGND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6949.15 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.89, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.78
Compound (SMILES): Fc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccn1
InChIKey: OJFKDXVECGWNTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Fc1ncccc1-c1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: ZBVOFUBEUUXETE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2658.23 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: KCWQXFDUUFOCGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 7543.86 nM (pChEMBL 5.119999885559082)
Descriptors: MW 393.56, ALogP 4.52, HBA 6, HBD 0, PSA 45.15, QED 0.65
Compound (SMILES): Oc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: RZTWVPONWKATFR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.53, ALogP 3.91, HBA 7, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#CCO)c3)nn2CCCN2CCOCC2)C1
InChIKey: SCYXWTGXOHPASF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.03, ALogP 1.59, HBA 7, HBD 1, PSA 87.9, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1
InChIKey: XENWCTVUSDJUJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 317.34, ALogP 4.77, HBA 3, HBD 1, PSA 69.37, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1
InChIKey: YPIFGDIJJZETGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.32, ALogP 5.37, HBA 3, HBD 1, PSA 46.51, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3scc(-c4ccc([S+](C)[O-])cc4)c3c2)o1
InChIKey: BLIDTQXUCVVXAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.48, ALogP 5.87, HBA 3, HBD 0, PSA 36.2, QED 0.43
Compound (SMILES): C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(O)o4)cc23)cc1
InChIKey: VKRCNNWCBJISTL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.36, ALogP 3.59, HBA 6, HBD 1, PSA 95.35, QED 0.57
Compound (SMILES): C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(N)o4)cc23)cc1
InChIKey: AFELOMAKHWKENZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.38, ALogP 3.47, HBA 6, HBD 1, PSA 101.14, QED 0.57
Compound (SMILES): CC(=O)Nc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: VRILQOLTKCKVHJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.5, ALogP 3.1, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): N#Cc1cncc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)c1
InChIKey: PNNGZISXBRFXQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6666.67 nM (pChEMBL 5.179999828338623)
Descriptors: MW 404.54, ALogP 4.08, HBA 7, HBD 0, PSA 68.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: KEGOYMJCBYDQGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1111.11 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): CCCCC#Cc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: RBCRNMCOFXRJHI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 519.11, ALogP 3.79, HBA 6, HBD 0, PSA 67.67, QED 0.39
Compound (SMILES): CC(C)CC#Cc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: VMEVYWVDVRVQJT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 519.11, ALogP 3.64, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(Cl)c4)c3)nn2CCCN2CCOCC2)C1
InChIKey: LTLWPSWDISGRGY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 573.55, ALogP 4.3, HBA 6, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(C(F)(F)F)c4)c3)nn2CCCN2CCOCC2)C1
InChIKey: SSAHHOZPQMSXCP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 607.1, ALogP 4.66, HBA 6, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1
InChIKey: QKJGILGOKUNUOC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 607.99, ALogP 4.95, HBA 6, HBD 0, PSA 67.67, QED 0.37
Compound (SMILES): O=C(c1ccccn1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: HAYWXSYVXUUKEV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.55, ALogP 5.57, HBA 6, HBD 0, PSA 63.49, QED 0.27
Compound (SMILES): O=C(c1ccco1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: WXNIZSPNJPTXLY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 589.52, ALogP 5.77, HBA 6, HBD 0, PSA 63.74, QED 0.27
Compound (SMILES): O=C(C1CCCO1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: RWXNTXGKTCBDLL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 593.56, ALogP 5.04, HBA 6, HBD 0, PSA 59.83, QED 0.38
Compound (SMILES): CC(=O)OCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: FOQOMFKDGCMDFY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 595.53, ALogP 4.43, HBA 7, HBD 0, PSA 76.9, QED 0.3
Compound (SMILES): CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NENHOHGKFNLXHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.36, ALogP 5.87, HBA 3, HBD 0, PSA 43.35, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-XMMPIXPASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Oc2ccccc2)cc1
InChIKey: IEXBOJGUGHJECN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 334.37, ALogP 4.55, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): COc1cc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)ccn1
InChIKey: NYERXTAQHGNTEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 989.01 nM (pChEMBL 6)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#CC4CCCCC4)c3)nn2CCCN2CCOCC2)C1
InChIKey: UMVNAWHZGFCQCR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 545.15, ALogP 4.18, HBA 6, HBD 0, PSA 67.67, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XEDVBJPLYKRSKG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.55, ALogP 4.3, HBA 6, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: YYBFXMXFWMJGLB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.43, ALogP 3.23, HBA 4, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CSc2ccccc2)cc1
InChIKey: WROBXNIPOICBSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.47, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Clc1ccc2nc(N3CCC(N4CCCCC4)CC3)sc2n1
InChIKey: ZKRZYXAKNPYJJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.89, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.78
Compound (SMILES): Brc1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: VQGOILFFKJYPFB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.34, ALogP 3.91, HBA 5, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: LKQAEEFKVPULTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.55, ALogP 3.79, HBA 7, HBD 1, PSA 71.17, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: RTDJVXCBSALJMM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 539.1, ALogP 3.64, HBA 6, HBD 0, PSA 67.67, QED 0.45
Compound (SMILES): O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: IWTCFPKHJADUJG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 553.49, ALogP 3.86, HBA 6, HBD 1, PSA 70.83, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: DJZNIZCARKSSDE-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc(C(C)O)cc4)c3c2)o1
InChIKey: MGMVBUGQYOEFEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.37, ALogP 5.72, HBA 3, HBD 1, PSA 46.51, QED 0.53
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(NCc2ccccc2)cc1
InChIKey: GTJXDICXFBBDIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 347.41, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): c1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: LHPSMXXBNXLHOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 302.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cc1
InChIKey: BFBFICFCZIEHLW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.56, ALogP 4.68, HBA 6, HBD 0, PSA 56.05, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: WTUFOMZOHTZGNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8181.82 nM (pChEMBL 5.090000152587891)
Descriptors: MW 393.56, ALogP 4.52, HBA 6, HBD 0, PSA 45.15, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3c2)o1
InChIKey: UZRYFKGRTKHBGX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.42, ALogP 4.31, HBA 4, HBD 0, PSA 53.5, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3n2)o1
InChIKey: NCICGFQGBXMBFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.4, ALogP 4.8, HBA 4, HBD 0, PSA 62.23, QED 0.5
Compound (SMILES): COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC
InChIKey: OIXOQSQILWVOGS-AWQFTUOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 recombinant reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [32P]GTP into poly(rA)/oligo(dT) as template primer
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 507.61, ALogP 5.41, HBA 9, HBD 0, PSA 100.36, QED 0.29
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CNc2ccccc2)cc1
InChIKey: VRCBONSLAHZZTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.41, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CCOC(=O)C(=O)NCC(=O)O
InChIKey: JFZAGAHFAQWGJR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 catalytic domain (181-426) by FRET assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 175.14, ALogP -1.25, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): N#Cc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccc1F
InChIKey: KPJNSSGIUKWMPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.55, ALogP 4.82, HBA 6, HBD 0, PSA 56.05, QED 0.61
Compound (SMILES): CC(=O)c1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1
InChIKey: MRAZONMUKFSBSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.58, ALogP 5.02, HBA 6, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: KYCYTEMIIRTWRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.36, ALogP 5.45, HBA 4, HBD 0, PSA 52.58, QED 0.47
Compound (SMILES): Cc1ccc(-c2cnc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1
InChIKey: BAXUSOFHDHFTKV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.4, ALogP 4.8, HBA 4, HBD 0, PSA 62.23, QED 0.5
Compound (SMILES): CC[S@@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-RUZDIDTESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): Nc1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: IJBMICLXLZRLDJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.46, ALogP 2.73, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: IOCHHPRTMWARFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.59, ALogP 4.17, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): Oc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: VQVGSCXKGOBRQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.53, ALogP 3.91, HBA 7, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5ncccc45)C3)C(=O)O[C@]12C
InChIKey: FDQOBNRCVYTPOK-RXARNIECSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 795.98, ALogP 3.36, HBA 14, HBD 2, PSA 181.16, QED 0.31
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN([C@H](C)c4ccnc5ncccc45)C3)C(=O)O[C@]12C
InChIKey: WQQQUDROKZMYJS-SMXRDDNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 810, ALogP 3.92, HBA 14, HBD 2, PSA 181.16, QED 0.3
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5cccnc45)C3)C(=O)O[C@]12C
InChIKey: IMZNBJHINVKCOT-FSBIHJCJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 811.97, ALogP 3.07, HBA 15, HBD 3, PSA 201.39, QED 0.27
Compound (SMILES): COc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1
InChIKey: PKEYUZLKZFFHLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.57, ALogP 4.82, HBA 6, HBD 0, PSA 41.49, QED 0.62
Compound (SMILES): Oc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cc1
InChIKey: PSVXRLREKMJAQO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.54, ALogP 4.52, HBA 6, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): c1ncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: WVXYZXRHQOUJJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 23333.33 nM (pChEMBL 4.630000114440918)
Descriptors: MW 380.52, ALogP 3.6, HBA 7, HBD 0, PSA 58.04, QED 0.69
Compound (SMILES): Nc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: DRENPJKBZNCGHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.55, ALogP 3.79, HBA 7, HBD 1, PSA 71.17, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccs4)c3)nn2CCCN2CCOCC2)C1
InChIKey: VYZJRIXCPSTADQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.13, ALogP 3.7, HBA 7, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIKey: UPWLOFOMDQTLAF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 553.13, ALogP 3.95, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(F)(F)F)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: TTWWYGMDQCCQPT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 607.1, ALogP 4.66, HBA 6, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): COC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: BVJKYTVCUUCQGU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.49, ALogP 5.1, HBA 6, HBD 0, PSA 59.83, QED 0.41
Compound (SMILES): COC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1
InChIKey: SFPOBTDGZXMIHZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 577.09, ALogP 2.62, HBA 9, HBD 1, PSA 114.93, QED 0.35
Compound (SMILES): COP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: GHBFBEBKQGCDDS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.35, ALogP 5.78, HBA 5, HBD 0, PSA 61.81, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc3c(-c4ccc([S+](C)[O-])cc4)coc3cn2)o1
InChIKey: QMCQYQXFDHUKGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.4, ALogP 4.8, HBA 4, HBD 0, PSA 62.23, QED 0.5
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: YVAQXSJDDQRTTP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.4, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: VOIXZEIJDMFVLR-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.41, ALogP 4.19, HBA 3, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): N#Cc1cncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1
InChIKey: NVAWRPKZEOSLKX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1235.96 nM (pChEMBL 5.909999847412109)
Descriptors: MW 404.54, ALogP 4.08, HBA 7, HBD 0, PSA 68.94, QED 0.66
Compound (SMILES): Nc1cnc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: CFCMQQZGILKVFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.54, ALogP 3.19, HBA 8, HBD 1, PSA 84.06, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: CJMZBKHNNKVAOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8518.52 nM (pChEMBL 5.070000171661377)
Descriptors: MW 436.59, ALogP 4.17, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): COc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIKey: PSAAPXBEPSCHHQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 569.13, ALogP 3.65, HBA 7, HBD 0, PSA 76.9, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1
InChIKey: QRSFTXAQTCFHKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.31, ALogP 5.81, HBA 2, HBD 0, PSA 26.28, QED 0.47
Compound (SMILES): N#Cc1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: SMDDJZADUNGBOM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.46, ALogP 3.02, HBA 6, HBD 0, PSA 56.05, QED 0.85