lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: HAZSBPWUMWZBDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 408.5, ALogP 4.67, HBA 5, HBD 2, PSA 72.73, QED 0.48
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LGCHSPYDLIKTIC-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.37, ALogP 3.37, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: LMXLOYKFDZEHCS-SXGWCWSVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZMYPJUHAZZSTQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.54, ALogP 3.41, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2c(C)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: PIWWAZGACIXNOP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.55, ALogP 2.85, HBA 9, HBD 3, PSA 115.8, QED 0.47
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)=C1C
InChIKey: PXASRTHMOZEGGH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.95, ALogP 4.75, HBA 4, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): N#CN1CC2CCCC(Nc3cccc(C(F)(F)F)c3)C2C1
InChIKey: GERZPMVLKADKPE-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of TEAD4 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as inhibition of transcriptional activity incubated for 24 hrs by dual Glo-luciferase reporter assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): Brc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: OZAHEVLLVSEENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 278.15, ALogP 2.7, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1F.Cl
InChIKey: NVSFDSQTKASYKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.37, ALogP 2.49, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1
InChIKey: BHDRCBRVTBITOC-LELXDKESSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.59, ALogP 4.43, HBA 6, HBD 1, PSA 66.82, QED 0.67
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(N2CCOCC2)cc1
InChIKey: YEAWFNUSZVSSLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.44, ALogP 1.42, HBA 8, HBD 3, PSA 139.36, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OGOUVFOKYOKPNY-XMURTRJZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant full-length human HDAC4 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.57, ALogP 4.75, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: MOQWSIABFGAXAW-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.54, ALogP 3.84, HBA 7, HBD 1, PSA 113.6, QED 0.51
Compound (SMILES): Cc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: FAGMEXODQJCIFM-GRXQJBFDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 450.46, ALogP 0.38, HBA 11, HBD 4, PSA 166.23, QED 0.34
Compound (SMILES): O=C1NC(NC2CCCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OQSBQXVIMQMCES-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C1NC(Nc2nncs2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMBKAVGTUWUVBS-OQFOIZHKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.38, ALogP 2.09, HBA 8, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3cccnc23)s1
InChIKey: VEIRVHDVALFYDP-CABCVRRESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 404.5, ALogP 3.98, HBA 8, HBD 1, PSA 85.71, QED 0.5
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5cccnc5)cc24)CCCCC3)C1
InChIKey: QGEOXZBYCVOQPZ-FERBBOLQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: FMVYKXZPFRGNJG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 439.52, ALogP 4.36, HBA 6, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): O=C1NC(N[C@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-IUIMMGEKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: QZZHYZMBAUORBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by FRET assay
Measurement: IC50 = 4417 nM (pChEMBL 5.360000133514404)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIKey: HFDDYMAKGOBYDX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in forskolin-stimulated human bronchial epithelial cells derived from primary CF assessed as GLPG1837-mediated potentiation of increase in membrane expression by measuring change in Ieq in presence of GLPG1837/GLPG2222 preincubated for 24 hrs followed by measured for 20 mins for every 2 mins by transepithelial clamp circuit (TECC) assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 585.71, ALogP 2.66, HBA 9, HBD 1, PSA 112.9, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(-c3ccccc3)[nH]c12
InChIKey: XEEJPJYYTFYTKR-NNSZDBMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: HIHLCOANWGGTMC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.45
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIKey: XAHMIJCNFUSTMT-UHFFFAOYSA-N
Target: Diacylglycerol kinase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q5KSL6
Assay: Inhibition of human DGK kappa using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo kinase assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 516.51, ALogP 3.9, HBA 8, HBD 0, PSA 108.3, QED 0.29
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)O)c3)c(=O)c2)nc(N)n1
InChIKey: WSQIOHJTYPJGNH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at adenosine A3 receptor (unknown origin) assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.53, ALogP 4.01, HBA 7, HBD 2, PSA 117.82, QED 0.47
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(F)cc(F)c3)cc2c1
InChIKey: JEIKSQPRRWEWBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) in presence of ATP
Measurement: IC50 = 201.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.35, ALogP 3.95, HBA 4, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): CNC(=O)c1nnc(NC(=O)C2CC2)c2[nH]c(-c3ccc(N)cc3OC)cc12
InChIKey: FGFGLAJKHODMGZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.41, ALogP 1.92, HBA 6, HBD 4, PSA 135.02, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: RPMURXCKVNGXKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 20 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.26, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2cc(F)c(N3CCC4(CCOCC4)C3)c(F)c2)ccn1
InChIKey: XBRLZBYMEGPKHS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in HEK293 cells
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.5, ALogP 5.04, HBA 4, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-JTQLQIEISA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of human HspA8 by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: WDOIGTLGPBWFKJ-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.68, ALogP 2.75, HBA 11, HBD 2, PSA 129.65, QED 0.48
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: GYRJFKFZTHWZOR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 100 uM by fluorescence based analysis
Measurement: IC50 = 3352 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.02, ALogP 3.75, HBA 8, HBD 6, PSA 136.12, QED 0.16
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C(=O)OC)c2)=C1C
InChIKey: GLJHNGGXVZNBGA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.94, ALogP 4.11, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: TUROMDAKFFLACO-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human liver microsomes CYP2C8 using amodiaquine as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 3.18, HBA 7, HBD 1, PSA 130.68, QED 0.31
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
InChIKey: KEGLNBCLJXFLRV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING G230A/R293Q double mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.31, ALogP 2, HBA 6, HBD 2, PSA 117.96, QED 0.68
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@H]3OC)cnn12
InChIKey: UACFRVQSXPAUJZ-HZPDHXFCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.72, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XKMBEAKKWBHVCG-PUZSIGLKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2158.57
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCC3)c[nH]c12
InChIKey: KGJOXAHHYIGDDO-MCXQERHISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 553.7, ALogP 4.89, HBA 5, HBD 4, PSA 97.82, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: CPEPQCMLINGXPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.51, ALogP 1.51, HBA 5, HBD 2, PSA 118.8, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-CYBMUJFWSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): CN1CCC(N(CCCN)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: CYZOLNVYTJFHLM-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 513.6, ALogP -0.7, HBA 12, HBD 4, PSA 173.81, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3F)C2)nc1
InChIKey: JCECPTHRURCVHN-LLVKDONJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): Cc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: GDFODPGZJWMOLV-IQGLISFBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: PYUKJNGCYVMNAJ-ZOBUZTSGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.56, ALogP 0.72, HBA 5, HBD 4, PSA 130.39, QED 0.34
Compound (SMILES): CC(C)CC1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WTRKBMOSZADWDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 521.51, ALogP 7.33, HBA 5, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: VVVOXIMEZCMSSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by FRET assay
Measurement: IC50 = 4877 nM (pChEMBL 5.309999942779541)
Descriptors: MW 408.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)C)cc1)n2CCC(C)C
InChIKey: SKPVSXMCZMZIKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.61, ALogP 5.22, HBA 5, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCCC1
InChIKey: RJVQZTLPHCJXNB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCC(=O)NC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UWHASCJACBEQFV-QJPLHOCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(Cl)cc(Cl)c3)cc2c1
InChIKey: ZDJFIKFQLKJRBA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) in presence of ATP
Measurement: IC50 = 191.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.26, ALogP 4.97, HBA 4, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C(=O)OC)cc2)=C1C
InChIKey: BSJHDFBQMITXAS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.94, ALogP 4.11, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIKey: DREIJXJRTLTGJC-JQCLMNFQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST tagged catalytic domain human TYK2 (871 to 1187 end residues) expressed in Sf21 insect cells using Biotin-IRS1-Substrate as substrate incubated for 1 hr followed by substrate addition in presence of ATP by ELISA method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: OXIPDDGLJYYMCA-WOJGMQOQSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.6, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N2
InChIKey: BJEMXGVBGXOMJN-DXVZALGRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 2161.02
Compound (SMILES): CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2
InChIKey: ZOLAUNOTNQPHOB-LLVKDONJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human PBMC cells assessed as IL-2 induced p-STAT5 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 2.17, HBA 8, HBD 3, PSA 101.81, QED 0.62
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CCOC)CC3)CC2)c1
InChIKey: FNNKRCZBNZOMQJ-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.07, ALogP 4.13, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VSVFDMDYNXAZHL-XMMISQBUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 1659.7 nM (pChEMBL 5.78000020980835)
Descriptors: MW 535.65, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): COC(=O)CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: OMGCJTKEQJWTOY-INIZCTEOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 471.97, ALogP 3.48, HBA 8, HBD 1, PSA 98.47, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(Cl)s1
InChIKey: UVDLZNNZPDZTET-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 425.9, ALogP 4.36, HBA 8, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(C4CCCO4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: PLQIBMXOODUJNH-BASJXEDTSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 446.51, ALogP -0.31, HBA 10, HBD 4, PSA 147.99, QED 0.5
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccccc1
InChIKey: BWOAKQPAPPKCQD-LICLKQGHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.55, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@@H]1OC(C)=O
InChIKey: BWFBBSDBGYPACG-XNJHUCFUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 235.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 539.42
Compound (SMILES): Cc1n[nH]c2ncc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: LFAHWMOZPVCJAY-HNNXBMFYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Binding affinity to CSNK1G3 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-GJZGRUSLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): COc1ccccc1-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cn2)n1
InChIKey: YNZZZGZGZGBKPB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 15 mins by fluorimetry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(CCO)C(=O)CC1c1ccc(Cl)cc1
InChIKey: JTXOXAWPUWNLFU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.9, ALogP 3.67, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
InChIKey: JILIBLGKHJOIJX-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-QGZVFWFLSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4c[nH]cn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BSCNZRRBABACDM-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 453.46, ALogP -0.88, HBA 11, HBD 5, PSA 182.02, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: TZQMARCGMVCRDN-GFCCVEGCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 163.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)CC1)C2
InChIKey: DRKZKGNONHNGTB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 565.71, ALogP 5.15, HBA 7, HBD 3, PSA 117.2, QED 0.16
Compound (SMILES): C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-SNVBAGLBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: RGPTYLNPCNVHNC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 458.61, ALogP 4.37, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): CC(C)(OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)C(Cl)(Cl)Cl
InChIKey: BHHIPIYSSRAMJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.91, ALogP 5.08, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)sc1C
InChIKey: WDLSMYFOANCKAU-LBPRGKRZSA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Inhibition of HspA6 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.47, ALogP 3.21, HBA 5, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccc[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIKey: IELDEMOVCFANHT-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor IXa (unknown origin) using spectrozyme as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.9, ALogP 4.25, HBA 6, HBD 2, PSA 79.78, QED 0.7
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccccc2)cn1
InChIKey: FQCUGQSKLCNUQT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal his6-tagged human recombinant KDM4E expressed in Escherichia coli using K9me3 as substrate by SPE-MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 272.26, ALogP 2.09, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): O=C(CC12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: AHPKRKNEVBEWFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.71, ALogP 4.05, HBA 4, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CCC(F)(F)F)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: QRADGLCPTLHEAC-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using E-EDANS-EVNLDAEFK-DABCYL-R as substrate preincubated for 20 mins followed by substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 641.73, ALogP 5.49, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: YHPOZYSNXJXRBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 525.12, ALogP 4.92, HBA 6, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-AYWSEEJGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: NSDQDNNJFIKBKR-SXGWCWSVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O
InChIKey: LXQXBEIFOYAXOP-WDZFZDKYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ROWSPNRRBJYDCU-IRJNKLFQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma derived from HNSCC cancer patient incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 615.99, ALogP -0.23, HBA 12, HBD 6, PSA 235.48, QED 0.1
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O
InChIKey: OYXWZQHGHRELLY-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 2.7, HBA 5, HBD 2, PSA 101.41, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: KMBQLGHUVLQUSG-YXSHCOQDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4/beta2 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1403.71
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCC2CCCCC2)cn1
InChIKey: RSKNEVPUFHBWHT-UHFFFAOYSA-N
Target: Ribosomal oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IUF8
Assay: Inhibition of N-terminal his6-tagged RIOX2 (26 to 465 residues) (unknown origin) expressed in Escherichia coli using RPL27A (31 to 49 residues) as substrate by SPE-MS analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 278.31, ALogP 2.47, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: VHTVGRLZQWFMBU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 345.82, ALogP 3.42, HBA 8, HBD 1, PSA 92.31, QED 0.76
Compound (SMILES): O=C1NC(N[C@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-WQVXJKCVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: MYGSRQXLHIWOEP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 V159F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.41, ALogP 2.89, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: YOBIWCLAYQWPPW-UHFFFAOYSA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Inhibition of Musk (unknown origin)
Measurement: IC50 = 12.83 nM (pChEMBL 7.889999866485596)
Descriptors: MW 659.83, ALogP 5.39, HBA 8, HBD 2, PSA 104.1, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIKey: LKHMVKNMSWRHJH-GOSISDBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using nootkatone as substrate preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.67, ALogP 4.14, HBA 7, HBD 1, PSA 108.49, QED 0.41
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: HJKOMKJKXSGOEG-WESWSVJHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1459.16
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VSVFDMDYNXAZHL-CGAIIQECSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 751.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 535.65, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NS(C)(=O)=O)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: NNDQLYPXFXEZKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.67, ALogP 2.99, HBA 8, HBD 1, PSA 97.94, QED 0.58
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: VCZLGYASLUPTQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.37, ALogP 2.56, HBA 5, HBD 2, PSA 107.33, QED 0.59