lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c1ccc1ccccc12
InChIKey: ATYSZLHAEGYNES-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: GTBLQVSIEGDPPV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIKey: PRPWNWMQYBSZAV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2c1ccc1ccccc12
InChIKey: PBCBXDLSTLVGDE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CC1CN(c2cc(=O)c3ccc4ccccc4c3o2)CCO1
InChIKey: RFWCIJWQGHFULK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR protein isolated from HeLa cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.34, ALogP 3.17, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(-c2cccnc2)oc2c1ccc1ccccc12
InChIKey: RURRJHXFMININK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12
InChIKey: LZCOBWKVDSSOBB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: KVETYKHCSWJCBQ-PDGQHHTCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: MQFPIRFODWNQIO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1
InChIKey: HRLIFFYSYMIPQF-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.85, ALogP 4.89, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1
InChIKey: OJNUJVDZJSIQQK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.23, ALogP 2.24, HBA 4, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: MQSLIGKXNJPGNP-BOPFTXTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.52, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1OC
InChIKey: OCMSFQVPDKBEHT-WQRHYEAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.53, ALogP 3.64, HBA 7, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1O
InChIKey: MIMODCWGTPVIBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 360.32, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: IKKYIPCELZIPRY-RNXDXMLZSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125 I-Tyr4]BB from human gastrin releasing peptide receptor expressed in PC-3 cell membranes
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1303.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: XDFRCEDKCPCBTG-KGOWMPLXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125 I-Tyr4]BB from human gastrin releasing peptide receptor expressed in PC-3 cell membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1285.56
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: COWNEZLXLGOWIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.83, ALogP 3.29, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: IITYTQXOHMKKQJ-UVTDQMKNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.52, ALogP 3.68, HBA 6, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: ITNJMCQEWMWZLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 2.92, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIKey: CLJITGDKQYRMGK-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.86, ALogP 5.77, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Cl)cc3Cl)cc2O1
InChIKey: XQGNTLIKFAMDPP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.31, ALogP 5.4, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.71, ALogP 4.01, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: JCRFZKKDIWRAQQ-RTBURBONSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 2.13, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: WPRTUYQAOVQLSK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 530.59, ALogP 4.22, HBA 10, HBD 2, PSA 141.47, QED 0.27
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)CCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: KPOHELAVENUFLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.57, ALogP 4.02, HBA 10, HBD 2, PSA 141.47, QED 0.33
Compound (SMILES): Ic1cncc(C2CC3CCC2N3)c1
InChIKey: IVUVTGPUTWVVQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2cccc(O)c2)cc(OC)c1
InChIKey: KEOJBLYDMOASAY-VOTSOKGWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: IBAKQHNUVPCAOH-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.86, ALogP 5.64, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21
InChIKey: BMYLMFASUBJXBU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 228.21, ALogP 0.97, HBA 3, HBD 1, PSA 74.11, QED 0.35
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(OCC=O)c(OCC=O)c4)nc2-3)cc1OC1CCCC1
InChIKey: KBXMDPUEKMYINB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 603.68, ALogP 4.25, HBA 12, HBD 1, PSA 149.91, QED 0.19
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: ZTPOSLAKJGFXNG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.89, ALogP 5.69, HBA 5, HBD 1, PSA 74.22, QED 0.43
Compound (SMILES): CCNc1ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2
InChIKey: CGFRGBQJWVFTRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.53, ALogP 4.71, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: HQEQUYKKMMKSSX-PMACEKPBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 581.19, ALogP 5.56, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin)
Measurement: Ki >= 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of [3H]PGD-2 binding to human chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTH2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): COc1ccccc1OCC(C)(C)c1nc2c(N)ncn(Cc3ccc(OC)c(OC4CCCC4)c3)c-2n1
InChIKey: JZEAUROSINLLHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1
InChIKey: KXLMPYRISGTYPQ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.94, ALogP 5.87, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): COC(=O)c1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1
InChIKey: KGVHJHCDZZCOPP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.64, ALogP 4.88, HBA 10, HBD 1, PSA 123.61, QED 0.28
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: AHZYSVGQXRJFMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 505.59, ALogP 5.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C)cc1
InChIKey: ASIGZZOVSCNZDW-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.38, ALogP 3.58, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4ccccc4)nc2-3)cc1OC1CCCC1
InChIKey: VPOFCSWPOLRVTI-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.58, ALogP 4.92, HBA 8, HBD 1, PSA 97.31, QED 0.37
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: In vitro inhibition of human alphaV-beta5 integrin binding in ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(N)=O)cc4)nc2-3)cc1OC1CCCC1
InChIKey: QKAIAGAOMVVSCM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.63, ALogP 4.19, HBA 9, HBD 2, PSA 140.4, QED 0.31
Compound (SMILES): COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1OC
InChIKey: MMQKMLRIZHMIAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.66, ALogP 5.11, HBA 10, HBD 1, PSA 115.77, QED 0.27
Compound (SMILES): COc1cccc(OC[C@H](C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: RQNJMAWETIYQFB-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 503.6, ALogP 4.93, HBA 9, HBD 1, PSA 106.54, QED 0.32
Compound (SMILES): CNc1cccc(CCOc2ccc3c(ccn3CCC(=O)O)c2)n1
InChIKey: NNZBVLNVFSQLGP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: In vitro inhibition of human alphaV-beta5 integrin binding in ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.4, ALogP 3.17, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): COc1cccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: QMKYQHDOILEPNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)csc3c2)n1
InChIKey: YJJAVNJAKKVPJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human alphaIIb betaIIIa integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(=O)O)cc4)nc2-3)cc1OC1CCCC1
InChIKey: CNEQRVGMNVJECM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 531.61, ALogP 4.79, HBA 9, HBD 2, PSA 134.61, QED 0.3
Compound (SMILES): COc1cc(OC)cc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
InChIKey: DDKQRPGJIVXWMQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 547.66, ALogP 5.11, HBA 10, HBD 1, PSA 115.77, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1
InChIKey: JYCUVOXSZBECAY-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: CNUGPCOZBJLIPA-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 491.57, ALogP 5.06, HBA 8, HBD 1, PSA 97.31, QED 0.35
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)coc3c2)n1
InChIKey: XXGGOJFTDMPZAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human alphaIIb betaIIIa integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 2, PSA 84.59, QED 0.65
Compound (SMILES): COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1
InChIKey: ZKPQLHMITFDDQQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(F)(F)F)cc4)nc2-3)cc1OC1CCCC1
InChIKey: CHXCBEJGWFGXHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 555.6, ALogP 6.11, HBA 8, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C)cc4)nc2-3)cc1OC1CCCC1
InChIKey: QHBUBTMCZYKOAQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D5 (PDE4D5) in baculovirus expression system
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 501.63, ALogP 5.4, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(F)c(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: JOGZVFZJMKTJPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.58, ALogP 5.37, HBA 8, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(Cl)c(Cl)c4)nc2-3)cc1OC1CCCC1
InChIKey: INYXQTLDQKDLPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 556.49, ALogP 6.4, HBA 8, HBD 1, PSA 97.31, QED 0.25
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C#N)cc4)nc2-3)cc1OC1CCCC1
InChIKey: VHILUOOSUSCGJE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 512.61, ALogP 4.97, HBA 9, HBD 1, PSA 121.1, QED 0.33
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(C)(C)C)cc4)nc2-3)cc1OC1CCCC1
InChIKey: YFASTVZAZWFDOS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.71, ALogP 6.39, HBA 8, HBD 1, PSA 97.31, QED 0.26
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(Cl)cc4)nc2-3)cc1OC1CCCC1
InChIKey: OABYACYIEYCOBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.05, ALogP 5.75, HBA 8, HBD 1, PSA 97.31, QED 0.3
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccccc4-c4cccs4)nc2-3)cc1OC1CCCC1
InChIKey: WIQOYODZISEKQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 569.73, ALogP 6.82, HBA 9, HBD 1, PSA 97.31, QED 0.2
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(OC(F)(F)F)cc4)nc2-3)cc1OC1CCCC1
InChIKey: ZPTWZORADURFAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 571.6, ALogP 5.99, HBA 9, HBD 1, PSA 106.54, QED 0.25
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccccc4F)nc2-3)cc1OC1CCCC1
InChIKey: SKGPWAOUHRCMEJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.59, ALogP 5.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4cccc(-c5ccsc5)c4)nc2-3)cc1OC1CCCC1
InChIKey: PYCQROXMJZTAEC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 569.73, ALogP 6.82, HBA 9, HBD 1, PSA 97.31, QED 0.2
Compound (SMILES): O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey: LPWVUDLZUVBQGP-DHZHZOJOSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 376.2, ALogP 4.8, HBA 2, HBD 3, PSA 90.39, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZXFPVIQVVULPBC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 56530 nM (pChEMBL 4.25)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCCc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: OJVFFZLXISLIFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 425.54, ALogP 5.47, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnccn5)nn23)C2CCC4CC2)cc1
InChIKey: PCRRXYJDKILUID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): COc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YJZXOHGTXJWCGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YZRXMMCBUVDBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): Cc1cccc(CCCOc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: HWWJCYIYBBEGDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.54, ALogP 5.26, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): CN1CCCCC1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ATSQUXDTANOYQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.53, ALogP 4.41, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: WRZBXBIKXIYAGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48
Compound (SMILES): OCCCCOc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: MAZZBGKHYOJFSH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 364.45, ALogP 3.7, HBA 6, HBD 1, PSA 72.54, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChIKey: PYERXGXDODWZDB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.46, ALogP 2.68, HBA 5, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIKey: JXJPKHLRUJGAMY-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43711
Assay: Inhibitory concentration against Haemophilus influenzae beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.53, ALogP 5.5, HBA 5, HBD 2, PSA 109.77, QED 0.36
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: SNVZCVVNVLIROS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 386.46, ALogP 3.86, HBA 7, HBD 0, PSA 70.13, QED 0.53
Compound (SMILES): COCCOc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: QGOAGGOYLMIFPI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 457.53, ALogP 4.55, HBA 8, HBD 0, PSA 83.66, QED 0.36
Compound (SMILES): Cc1ccc(C)c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: FLTOAJWVMNMXMX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: GWZLKOYBOFFDEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.47, ALogP 4.22, HBA 7, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1
InChIKey: RYMAXBJFTSZAJG-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68795
Assay: Inhibitory concentration against Staphylococcus aureus beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 6.1, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): Fc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: SEUKIVWIQMZCJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): CCO[n+]1ccccc1Oc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: WAHPCLQLMAMVBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.49, ALogP 4.07, HBA 6, HBD 0, PSA 65.42, QED 0.46
Compound (SMILES): CN1CCCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)C1
InChIKey: UPXSOIKTRIGNGR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 403.53, ALogP 4.27, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): OCc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: UVGSGGRQOUHBMK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.49, ALogP 4.62, HBA 6, HBD 1, PSA 72.54, QED 0.52
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)c1
InChIKey: HOXKKBLQXUBSEI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): Cc1c[nH]c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZAKVPALBELHKFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 386.46, ALogP 4.16, HBA 6, HBD 1, PSA 80.99, QED 0.57
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OCC5CC5)nn23)C2CCC4CC2)cc1
InChIKey: SJAGJFDQMIAULO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 453.55, ALogP 5.31, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c(C)c1
InChIKey: YWVNAIWRDXBOOS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: QCQSTOYKSWTFNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.89, ALogP 4.57, HBA 7, HBD 0, PSA 78.09, QED 0.48
Compound (SMILES): c1ccc(COc2nn3c(-c4cccnc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: OGZWYHFVQMYPED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(COc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: YVIVUMAFAKNWHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): O=C1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)N1
InChIKey: RKSUNQHPGFRQHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.46, ALogP 3.2, HBA 6, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): c1ccc(COc2nn3c(-c4ccco4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: JXOQKLKYTBKPPQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 373.42, ALogP 4.11, HBA 7, HBD 0, PSA 78.34, QED 0.54
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccncc5)nn23)C2CCC4CC2)cc1
InChIKey: VJXWQJKLMZXRCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OC5CCC5)nn23)C2CCC4CC2)cc1
InChIKey: MVRQEXCODUMJFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 453.55, ALogP 5.45, HBA 7, HBD 0, PSA 74.43, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: KUZLDKPQBCXMLJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): c1ccc(COc2nn3c(-c4ccncc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QLJXPWQJEPOAOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(CNc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: XFDZWDLPGVQUIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 4.55, HBA 6, HBD 1, PSA 68, QED 0.56
Compound (SMILES): CN(C)C(=O)COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: IPXNFQNXWOFDQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.45, ALogP 3.01, HBA 6, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): Cc1csc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)n1
InChIKey: CMQFHJOZZOTDIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.5, ALogP 4.29, HBA 8, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: YKKWBLSUYZOORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(COc2cccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FVLVVJPWTSTRCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.58, ALogP 6.1, HBA 7, HBD 0, PSA 74.43, QED 0.28
Compound (SMILES): Cc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: FDVMNGFCCNFSLC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(COc2nn3c(-c4ccsc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QAXDJUNLAJMPAE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51