lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21
InChIKey: DIIOLIAWCJDCHQ-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 533.51, ALogP 4.75, HBA 7, HBD 1, PSA 99, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-n3ccc4cccnc43)n2)cc1
InChIKey: JRFQPMRBXSLZIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.51, ALogP 2.6, HBA 8, HBD 2, PSA 111.03, QED 0.39
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)c3nn[nH]n3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: GHAZRHOUPLCIMI-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 701.56, ALogP 4.14, HBA 9, HBD 3, PSA 162.93, QED 0.28
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: HEGMDOIVARKSDX-REWPJTCUSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 505.67, ALogP 3.8, HBA 8, HBD 1, PSA 92.23, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: VPJXSNRUCRCFMI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 538.67, ALogP 3.24, HBA 9, HBD 2, PSA 99.27, QED 0.47
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: QJLPBILWULBJIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 457.54, ALogP 2.94, HBA 8, HBD 2, PSA 110.55, QED 0.46
Compound (SMILES): C[C@H](CCCNCCc1ccccc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: RZRTYNDYDYBYTE-DTNZVHPBSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.83, ALogP 7.17, HBA 3, HBD 3, PSA 52.49, QED 0.25
Compound (SMILES): Cc1nn(C2CCCS2(=O)=O)c2ncc(C(=O)c3cc(F)ccc3O)cc12
InChIKey: VERABFWJTDBTRC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.41, ALogP 2.52, HBA 7, HBD 1, PSA 102.15, QED 0.69
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: QGKBSBGORLFTBZ-JMAPEOGHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 529.69, ALogP 5.41, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3ccn[nH]3)nccc12
InChIKey: BLVKQRYQNPYIHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.4, ALogP 2.64, HBA 6, HBD 1, PSA 76.16, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: FLLAWNDMKTUKDD-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.58, ALogP 1.81, HBA 5, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZITYZHXTVXQBDJ-AAKWCTOTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 2024.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3C[C@@H](O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MBUYKWCILMRLOJ-UTFVREHKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2471.93
Compound (SMILES): O=C(NO)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GXBGXAGPQGPDAS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.38, ALogP 5.69, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): C[C@H]1C[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O
InChIKey: VSNITFSVOGKQJM-QOTTZFGFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(SC)n1
InChIKey: ORDWEUNZUCREOI-GRKNLSHJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.69, ALogP 5.36, HBA 9, HBD 1, PSA 100.73, QED 0.24
Compound (SMILES): CCCCNC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: UJZHAIGLKZLRTN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.4, ALogP 4.77, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): COc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1
InChIKey: ZTKDXCKBUCJMFZ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 370.45, ALogP 4.57, HBA 4, HBD 0, PSA 45.49, QED 0.6
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(=O)N2CCOCC2)CC1
InChIKey: CKPSJBWUOJBVAY-KESTWPANSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 600.55, ALogP 5.67, HBA 7, HBD 3, PSA 116.68, QED 0.29
Compound (SMILES): O=C(O)c1ccc(O[C@H]2CC[C@H](N3C(=O)C(=O)N(C45CC6CC(CC(Cl)(C6)C4)C5)C3=O)CC2)cc1
InChIKey: LWSUPUCMKHRSAU-HKHZJBOTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.98, ALogP 4.2, HBA 5, HBD 1, PSA 104.22, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4)cccn23)cn1.Cl
InChIKey: ONCTUQDUVKWFHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 5.45, HBA 5, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): CC(C)c1ccc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)c(F)c2)cc1
InChIKey: XTTASODIJGGZLI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.44, ALogP 4.97, HBA 5, HBD 0, PSA 64.85, QED 0.42
Compound (SMILES): C[C@H](Oc1cncc(-c2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl.Cl
InChIKey: ROJSOKMVLGHARJ-ZOWNYOTGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.33, ALogP 5.46, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCCN)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: KAFIYGUXVNWBMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.55, ALogP 3.89, HBA 9, HBD 1, PSA 113.99, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cnc(-n2cccc2CN2CCN(C)CC2)c(C)c1)c1ccccc1
InChIKey: QIZVZLQPDQCTMR-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.67, ALogP 4.65, HBA 8, HBD 2, PSA 91.73, QED 0.25
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(F)cn2)no1)NO
InChIKey: GMUDZXWANOOHJI-QAPCUYQASA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.51, ALogP 3.42, HBA 7, HBD 2, PSA 121.45, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(COC3(C)CN(C#N)C3)cc2)c1
InChIKey: XYFPPQFRZROGKN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 308.38, ALogP 3.43, HBA 4, HBD 0, PSA 45.49, QED 0.79
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc(OC)cc2)c1=O
InChIKey: VBSQIPSWUGCQMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.39, ALogP 1.16, HBA 5, HBD 2, PSA 89.43, QED 0.81
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIKey: STALUOGGNGSDRH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.87, ALogP 3.28, HBA 8, HBD 0, PSA 94.32, QED 0.36
Compound (SMILES): Nc1cc(-c2cc(Cl)cc3c2OC(C(=O)N2CCNCC2)C3)ccn1
InChIKey: JGHCITCCEQEXTL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.83, ALogP 1.72, HBA 5, HBD 2, PSA 80.48, QED 0.85
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2cc3ccccc3s2)cc1N1CCOCC1
InChIKey: PGIMTMGNGANNLT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.96, ALogP 4.75, HBA 6, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): Cl.c1cncc(OC[C@@H]2CC[C@H]3C[C@H]3N2)c1
InChIKey: PFSFLKSPONYNDS-QWKNWCOOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 204.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): CC(=O)Nc1cc(N(C)C2CCCCC2)ncn1
InChIKey: RPKODPVUKSRWBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 2.2, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): Brc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
InChIKey: WJCQUIWSIJWURC-CCVNUDIWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.41, ALogP 7.92, HBA 4, HBD 1, PSA 37.28, QED 0.16
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@@H](C(=O)O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: XUVGXIRFSMZJHA-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 625.12, ALogP 7.02, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc([C@@H](C)O)c2)c1=O
InChIKey: QEFVDXIDPUPVEA-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.42, ALogP 1.2, HBA 5, HBD 3, PSA 100.43, QED 0.71
Compound (SMILES): Cl.Clc1ncccc1OC[C@@H]1CC[C@H]2C[C@H]2N1
InChIKey: MEXJUBXBTBGZEZ-OAINAWNSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)cc1N1CCOCC1
InChIKey: GZPHANAWJQENLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.92, ALogP 4.44, HBA 6, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: AZKDPMDCFYKAOT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 60.93 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.47, ALogP 3.48, HBA 9, HBD 2, PSA 115.93, QED 0.56
Compound (SMILES): NCc1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1
InChIKey: NWDBVLSETFMUHX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.35, ALogP 4.5, HBA 3, HBD 2, PSA 59.63, QED 0.57
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1c1ccccc1
InChIKey: ZQLXKBSRZJIKFS-IBGZPJMESA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.6, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIKey: LIJVHEHWJNGQJH-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 535.54, ALogP 6.08, HBA 6, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCC1
InChIKey: XYGKCMALHVTDPX-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 497.64, ALogP 5.62, HBA 6, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: NVSUSPDAMQHMQL-MQMHXKEQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.39, ALogP 4.94, HBA 7, HBD 3, PSA 127.43, QED 0.41
Compound (SMILES): O=C(O)CCCCC(=O)N1CCc2c(n(Cc3ccccc3)c3ncccc23)C1
InChIKey: SJLCZKZPBBSAGH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.47, ALogP 3.61, HBA 4, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-OFNKIYASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): CCC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: FFRROTXFBYUZQR-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AGTR1 stably expressed in CHO cells assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 sec by calcium 5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.66, ALogP 4.05, HBA 7, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\CCCN(C)Cc1ccccc1)OC2=O
InChIKey: UOPVONHLTYASBY-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.45, ALogP 4.13, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): N[C@@H](c1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1)C(F)(F)F
InChIKey: JQZZMLROBKQJFL-KRWDZBQOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.35, ALogP 5.6, HBA 3, HBD 2, PSA 59.63, QED 0.42
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cc(F)cc(F)c2)C1
InChIKey: NIQMEPSJVPEQFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.35, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc2c(N3CCCC3)cc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: BJQZRZYHRTZRQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.38, ALogP 4.23, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CCCCCCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JVBUIFAODKTOHB-XPABHHOTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: ASYJUBLYCMRVHZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 708.82, ALogP 3.87, HBA 11, HBD 3, PSA 177.39, QED 0.12
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1-c1ccccc1
InChIKey: YKXRPQKGOAZEFQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 109.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 289.33, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(C4CC4)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: YIUAJDXZRLFQOU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 408.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 636.19, ALogP 7.4, HBA 7, HBD 0, PSA 67.19, QED 0.18
Compound (SMILES): C[C@@H]1C[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O
InChIKey: RVOCLWFWWBLIOH-NVMDKWJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): CC(=O)NCc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIKey: DSUSTNYBVVVKEK-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.98, ALogP 2.99, HBA 6, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)OC3CC3)(C1)C2
InChIKey: JJRYGUFKRGBTLT-IPPDQLOFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.38, ALogP 3.21, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2CCCCO
InChIKey: VTLMSTOSCRXICB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 1.91, HBA 7, HBD 3, PSA 109.38, QED 0.63
Compound (SMILES): Cl.N[C@H](Cc1ccc(O)cc1)C(=O)N1CCc2ccccc2C1
InChIKey: DLVMNVXLWQTMCX-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 296.37, ALogP 1.85, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIKey: IWMOTEAUMWYIDT-SONIDQRYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.47, ALogP 4.91, HBA 5, HBD 0, PSA 79.53, QED 0.58
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
InChIKey: WMIVISJOMKDPGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1C[C@H](C)O[C@@H](C)C1
InChIKey: WCFUZKVSNQNKIS-SFTDATJTSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 650.27, ALogP 4.63, HBA 10, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: YOIJYWWCOIUFQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 517.56, ALogP 3.42, HBA 8, HBD 2, PSA 119.11, QED 0.42
Compound (SMILES): CCCCSc1nc(=O)cc(O)n1-c1ccccc1OC
InChIKey: JFTFHJYTCOGRTR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.39, ALogP 2.84, HBA 6, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)C[C@@H]3C(=O)N[C@H]3CCCN(C)C3)cc2c1
InChIKey: YFGHGOMMFMPGMF-HFMPRLQTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 572.13, ALogP 3.15, HBA 5, HBD 3, PSA 114.61, QED 0.42
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)c1ccccn1
InChIKey: FZJXZJRCQJPQDJ-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 431.89, ALogP 3.45, HBA 7, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(Nc3ncnc4ccccc34)(C1)C2
InChIKey: JKMLPWYPEWMTBB-XWIYTBAMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 376.44, ALogP 4.38, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
InChIKey: VFRDIONMKSWHLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1)c1ccc(O)cc1
InChIKey: ROOGWWVPSBAVBN-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation incubated for 3 days by thioflavin T based fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): Fc1ccccc1-c1nnc(Cn2c(CN3CCCCC3)nc3ccccc32)o1
InChIKey: VDGHKWQTDLHSRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.45, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.51
Compound (SMILES): O=C(O)C(=O)Nc1ccc(/C=C\c2ccccc2)cc1
InChIKey: OTGXVFHPSDRWPP-SREVYHEPSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 267.28, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(C)c1cc(-c2nnn(Cc3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: GNAPCWKTAGCIKW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 463.56, ALogP 4.6, HBA 7, HBD 2, PSA 105.31, QED 0.43
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCC(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: SDLDMERKLASHAL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 527.02, ALogP 6.52, HBA 5, HBD 2, PSA 91.58, QED 0.23
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Br)cc2)c2ccccc2c1=O
InChIKey: ZDWKHBHMZCPRTI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.19, ALogP 3.51, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4=CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: KTHFYGORXCBACY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.52, ALogP 5.13, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)CO1.[I-]
InChIKey: JJULADUBKGXRRF-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): CC(C)=CCN(C(=O)CCN1CCN(C(=O)c2ccc(C(C)C)cc2)CC1)c1ccc2c(C)cc(=O)oc2c1
InChIKey: QEPGDZKFCRPMRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal Met/His6-tagged recombinant human ALDH1A1 (Ser2-Ser501 residues) expressed in Escherichia coli cells using propionaldehyde as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 529.68, ALogP 5.37, HBA 5, HBD 0, PSA 74.07, QED 0.29
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIKey: YMTVIEGVGDISGQ-PKLMIRHRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.23, ALogP 3.41, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1ncn(CCN2CCOCC2)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: WPPTZTPCEAXOIS-SIKLNZKXSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 521.58, ALogP 3.81, HBA 6, HBD 1, PSA 79.7, QED 0.6
Compound (SMILES): C[C@H](CCCNCc1ccncc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: FELJHFLEULJMOM-OXQNSESWSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.79, ALogP 6.52, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCNC(=O)C3)c2c1Cl
InChIKey: LXORPKHEMINEGK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 356.86, ALogP 1.7, HBA 6, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): CCN(CCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1OC
InChIKey: XDZYPFKZFCLSPH-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.5, ALogP 4.53, HBA 6, HBD 0, PSA 57.23, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cn(C2CCNC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: GGQZIACXEPHTRW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.7, ALogP 2.34, HBA 6, HBD 3, PSA 96.25, QED 0.7
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1C(F)(F)F
InChIKey: LZKDULRWFMDOQI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 308.31, ALogP 3.2, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): CC(C)CCn1cnc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: XGIJWWJNPQPKBI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.73, ALogP 3.85, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2cccc(O)c2)cc1
InChIKey: RQWBTLWCHQVQLY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.36, ALogP 3.42, HBA 6, HBD 1, PSA 85.08, QED 0.52
Compound (SMILES): O=C(N/N=C/c1c(O)cc(O)cc1O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HZQTXFSFLDMOQH-CNHKJKLMSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.74, ALogP 2.7, HBA 5, HBD 5, PSA 117.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: HPIKHGXRCDJEKT-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 443.11, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): O=C(c1ccc(/C=C2\SC(=S)N(c3cccc(OC(F)(F)F)c3)C2=O)cc1)N1CCOCC1
InChIKey: GHTQQTKIRCWENJ-PDGQHHTCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 494.52, ALogP 4.46, HBA 6, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: WNZQAOBMUCPMFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.39, ALogP 2.35, HBA 5, HBD 1, PSA 79.6, QED 0.87
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: XXZJHCLFWCMQPR-VCHYOVAHSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CC1Cc2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: WMKQOCDZQCICSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 272.74, ALogP 3.33, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIKey: SWLBIOVQZDSJKD-PKOBYXMFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.96, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)cn1
InChIKey: JAKIWHGFMBWXKO-WBVHZDCISA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.51, ALogP 1.83, HBA 6, HBD 3, PSA 116.56, QED 0.46
Compound (SMILES): CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCC[C@H](c2nnc(-c3cnc4n3CCOC4)[nH]2)C1
InChIKey: RNWZMGMGHXDDTR-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.49, ALogP 4.02, HBA 6, HBD 1, PSA 88.93, QED 0.62
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2cccc(Cl)c2)nn1
InChIKey: PUWMRPSNGSPXMQ-LSJRJXGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 17707.8 nM (pChEMBL 4.75)
Descriptors: MW 540.15, ALogP 7.17, HBA 6, HBD 0, PSA 66.24, QED 0.36
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1Cl
InChIKey: FZJUTIFRBRKVOM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 5.92, HBA 5, HBD 2, PSA 53.08, QED 0.56
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1-n1cccn1
InChIKey: ZVDDZDATCIKPCU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 603.13, ALogP 4.36, HBA 10, HBD 2, PSA 135.52, QED 0.32
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2C[N@@]3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)cc1OC
InChIKey: PFTOYFDBOIWBKQ-GDWQBCHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.53, ALogP 3.08, HBA 9, HBD 0, PSA 84.92, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: AHYGAMRQPXOOGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.47, ALogP 4.78, HBA 5, HBD 1, PSA 65.38, QED 0.6