lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HAEMGKCRROSTPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 2.76, HBA 5, HBD 0, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5cc(C)cc(C)c5)ccc34)CC2)cc1
InChIKey: BHVGUGCVQBDQEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 484.6, ALogP 5.32, HBA 6, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4ccccc4)nc32)[C@@H](F)[C@@H]1O
InChIKey: QSFLTRXMFZBSPF-DSPLJNTKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.45, ALogP 3.04, HBA 10, HBD 5, PSA 189.15, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ITPPDQYGYUOOQI-XDJXUSIBSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 5272.23
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4sccc34)cc2)no1
InChIKey: ODNRJEURENTAMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 407.5, ALogP 4.9, HBA 7, HBD 2, PSA 92.94, QED 0.49
Compound (SMILES): C#CCN1CCCC(OC(=O)Nc2ccc(C(C)C)cc2)C1
InChIKey: NXEDABWVGUNSPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 71830 nM (pChEMBL 4.139999866485596)
Descriptors: MW 300.4, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1cccc2c1S(=O)(=O)N(C(=O)c1ccc(C(F)(F)F)cc1)C2CC(=O)OC(C)(C)C
InChIKey: JAGVFUBZGPNSRF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 469.48, ALogP 4.63, HBA 5, HBD 0, PSA 80.75, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cnccn3)ccc12
InChIKey: SOEGPCFMFUKWHZ-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 439.45, ALogP 4.26, HBA 6, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCC4(CCN(C)C4=O)CC3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: NEFRHGGCHFIZPL-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.68, ALogP 4.93, HBA 8, HBD 0, PSA 87.83, QED 0.35
Compound (SMILES): CCC(C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: XHAOZPSJXRBUJD-WNWQKLGWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 558.73, ALogP 4.76, HBA 6, HBD 4, PSA 131.14, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: TUKIJBHFTCNUJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 239.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 559.55, ALogP 5.32, HBA 5, HBD 4, PSA 122.01, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccccn3)CC2)cc1
InChIKey: PKTCOJHXWGJWKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 389.48, ALogP 0.17, HBA 6, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): O/N=C/C1=C(/C=C/c2ccc(F)cc2)CCC1
InChIKey: RBQGYYOPSOFJDR-LVVPDBGKSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 231.27, ALogP 3.78, HBA 2, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): CNS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChIKey: VKQLKJVYGXNJBA-DNVCBOLYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.98, ALogP 1.26, HBA 8, HBD 3, PSA 129.45, QED 0.6
Compound (SMILES): Cc1n[nH]c2cc(F)c(-c3cncc(CN4CCCCC4)n3)cc12
InChIKey: FPZYSEAMWBHHON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 325.39, ALogP 3.45, HBA 4, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): COC(OC)[C@@H]1CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIKey: KCPFJIKTWYOCMH-HLTSFMKQSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 212.29, ALogP 1.86, HBA 3, HBD 0, PSA 35.53, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)C1
InChIKey: CRJAKMJTZXFZRB-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 83550 nM (pChEMBL 4.079999923706055)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5ccc(C(C)C)cc5)cc4)ncnc3[nH]2)cc1
InChIKey: UPLJWRIYYBSVIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 491.6, ALogP 6.68, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): C=CC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Cl-]
InChIKey: YLYSJISKZMJBCL-NEMIEIFKSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.55, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC
InChIKey: YJPGBVQAVKSWSH-GAIKOJSRSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PDL1 assessed as inhibition of human PD1 interaction with human PDL1 by ELISA
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1515.8
Compound (SMILES): COc1ncc(-c2nc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DOBMLLWIKWJZDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 520.54, ALogP 3.07, HBA 10, HBD 1, PSA 119.43, QED 0.41
Compound (SMILES): C/C(=N\CC1CCCCC1)c1c(O)c2ccccc2[nH]c1=O
InChIKey: SQFHKNRKXAFXJF-XDHOZWIPSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.62, HBA 3, HBD 2, PSA 65.45, QED 0.85
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
InChIKey: VAYNJFRUHYTZOA-QMMMCFROSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1162.4
Compound (SMILES): Cn1nccc1Cn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
InChIKey: FBOGHDRIOBYBKU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 458.44, ALogP 3.71, HBA 7, HBD 2, PSA 97.86, QED 0.48
Compound (SMILES): CN1CC(c2ccc(-c3ccccc3)cc2)CC1=O
InChIKey: VGIBHJUUNDYCAO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 434000 nM (pChEMBL 3.359999895095825)
Descriptors: MW 251.33, ALogP 3.3, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3Br)cc21
InChIKey: LVOINJWONMUWBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.29, ALogP 4, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): N[C@@H](Cc1cn(-c2ccc3ncccc3c2)nn1)Cc1cc(F)c(F)cc1F
InChIKey: KHNRZAQPIHXOTE-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate incubated for 1 hr by fluorogenic assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.38, ALogP 3.35, HBA 5, HBD 1, PSA 69.62, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cc(F)ccc2F)CC1
InChIKey: NEVRZCSDFGRSPE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.47, ALogP 4.09, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): COc1ccc2occ(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: USQSMKRDPJTQEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cncc5[nH]4)c3n2)c1)C1CCC1
InChIKey: SLKLEVSPKFMPAX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 527.01, ALogP 6.08, HBA 7, HBD 3, PSA 125.13, QED 0.25
Compound (SMILES): Nc1ncnc2c1CCc1ccccc1-2
InChIKey: LDWGGPUPRZZUMO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a (unknown origin)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 197.24, ALogP 1.82, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: KLHJYHRTDPBXQV-KBKLQMCYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 594.78, ALogP 5.4, HBA 8, HBD 2, PSA 127.35, QED 0.2
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: HNTPSDTXIIVQGO-XNIJJKJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 585.23, ALogP 1.1, HBA 12, HBD 6, PSA 222.27, QED 0.15
Compound (SMILES): CN1CCN(CC2Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIKey: RCIFCIGSTSPLMT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 2.9, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): COc1cccc(Nc2cc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)ccc2C)c1
InChIKey: QVPSHIPUTPMANL-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 468.58, ALogP 4.95, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2cc1OC
InChIKey: VFMMJSLMSWMCOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 4.78, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3c(Cl)cccc3Cl)nc2n1
InChIKey: GQKTXDHAFLMRDM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 434.33, ALogP 5.91, HBA 6, HBD 1, PSA 55.11, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: SWYGPJVSFJOFLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 < 0.508 nM (pChEMBL 9.293999671936035)
Descriptors: MW 547.62, ALogP 4.73, HBA 11, HBD 2, PSA 134.99, QED 0.22
Compound (SMILES): O=C(Cn1cc(CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WEOVYNVVPLGKSH-SLDZREFPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed PBR322 plasmid DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 753.81, ALogP 0.66, HBA 15, HBD 6, PSA 215.74, QED 0.12
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CC#N)C3)nc1-c1cnn(C(C)C)c1
InChIKey: YBNNEVCRUSEFPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.49, ALogP 3.85, HBA 7, HBD 1, PSA 82.66, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: JOEKYLVFVRSGPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 342.31, ALogP -1.04, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): CNc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
InChIKey: WYBQYIWZRTVEIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.35, ALogP 1.47, HBA 5, HBD 2, PSA 76.02, QED 0.9
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(C)cc3)c(=O)n12
InChIKey: SRCJAOTWDJAGBH-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): COc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: ZFSOEIOPMMKKQB-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.59, ALogP 4.95, HBA 8, HBD 1, PSA 119.01, QED 0.32
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: IXFGEDLOELTAGL-JPCUSUTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.61, ALogP 2.94, HBA 6, HBD 3, PSA 111.99, QED 0.52
Compound (SMILES): CC(=O)NCC#Cc1ccc(C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIKey: NCZUMYVMZYKIFQ-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD1 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 517.66, ALogP 4.37, HBA 8, HBD 1, PSA 98.47, QED 0.41
Compound (SMILES): Cn1ccnc1SSc1nccn1C
InChIKey: VWGKCNYHKYTHBR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.33, ALogP 1.95, HBA 6, HBD 0, PSA 35.64, QED 0.75
Compound (SMILES): Cc1ccncc1-c1cnc2[nH]nc(-c3cc4c(-c5cccnc5)cncc4[nH]3)c2c1
InChIKey: CRPPXEXCBQZNPL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.45, ALogP 4.93, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCSCC4)CC3=O)cc2n1
InChIKey: QNZFQOBTSDBVJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 577.78, ALogP 3.97, HBA 10, HBD 0, PSA 79.62, QED 0.34
Compound (SMILES): Br.CC1(C)N=C(N)N=C(N)N1OCCCSc1ccccc1Cl
InChIKey: QDDUYYPVDXJUPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 341.87, ALogP 2.43, HBA 7, HBD 2, PSA 89.23, QED 0.61
Compound (SMILES): CC(O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-ABLWVSNPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1cc2c(cn1)cnn2-c1ccc(N2CCN(C)CC2)cc1
InChIKey: BGLXYSOOOYIUHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.53, ALogP 4.46, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O
InChIKey: JXKJBFMGHWWKLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 469.38, ALogP 4.59, HBA 4, HBD 1, PSA 62.55, QED 0.57
Compound (SMILES): O=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: ORONPMZMWGYRMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 552.52, ALogP 3.47, HBA 4, HBD 1, PSA 62.89, QED 0.49
Compound (SMILES): Cc1ccc(NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: NJBDADWUOOUMIO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.48, ALogP 5.32, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)cc1
InChIKey: CUDOVIRTPQEIRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 5224 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.38, ALogP 2.68, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): Fc1ccc(Nc2cc(N3CCNCC3)nc3ccnn23)c(F)c1
InChIKey: MNDIGLWZTRGJBF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.34, ALogP 2.16, HBA 6, HBD 2, PSA 57.49, QED 0.77
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: OAPINTTTYXBPJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 669.9, ALogP 6.76, HBA 9, HBD 4, PSA 130.16, QED 0.09
Compound (SMILES): CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIKey: XKLPRHHLSQBUIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 6.57, HBA 4, HBD 2, PSA 78.45, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIKey: OKOVUVGLNCMZMG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 432.52, ALogP 4.13, HBA 6, HBD 0, PSA 77.32, QED 0.58
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: RDOKUSQLKNOYIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 417.44, ALogP 4.05, HBA 6, HBD 2, PSA 77.99, QED 0.65
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2cc(C)cc(C)c2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: ADHPBWDYBNCAMX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 705.85, ALogP 5.13, HBA 8, HBD 2, PSA 150.39, QED 0.22
Compound (SMILES): Cc1cc(Br)cc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1
InChIKey: QKMKACZLECGIPJ-UHFFFAOYSA-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 increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 < 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 437.3, ALogP 3.99, HBA 6, HBD 1, PSA 77.63, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC[C@H](Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: RJVPPRLLAQYFNC-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.55, ALogP 4.9, HBA 6, HBD 1, PSA 86.27, QED 0.42
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(C)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: HMGVMSWCIVFUHP-GDJWANQJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 800.96, ALogP 6.27, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): CNc1nc(C)c(C(=O)/C=C/c2nccs2)s1
InChIKey: ICDHBBVYWKBVLG-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 JH1 domain expressed in baculovirus infected insect cells using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20.32 nM (pChEMBL 7.690000057220459)
Descriptors: MW 265.36, ALogP 2.85, HBA 6, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): Cc1cc2c(-c3ccoc3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: FGAWTMUHDBRCLY-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.56, ALogP 3.33, HBA 6, HBD 4, PSA 112.05, QED 0.48
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: BMHOPYDAWFKHEW-OALUTQOASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.61, ALogP -0.74, HBA 7, HBD 7, PSA 223.88, QED 0.14
Compound (SMILES): Cc1ccc2oc(CNC(=O)CC3(C(=O)O)Cc4ccccc4C3)cc2c1
InChIKey: CQGGIZSZFRQWOV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.41, ALogP 3.62, HBA 3, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCCC3)c2cc1N1CCN(C)CC1
InChIKey: ITPYQJRPDTUNPR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.59, ALogP 4.77, HBA 6, HBD 1, PSA 77.29, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(F)c1OC
InChIKey: GVGYBBBKKWPOIO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.62, ALogP 4.43, HBA 6, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): Nc1nc2ccc(NC(=O)NC3CCCCC3)cc2s1
InChIKey: MMEQZNIKFFHKRF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 290.39, ALogP 3.33, HBA 4, HBD 3, PSA 80.04, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCC2)cc1)c1c(O)cc(OCCCCN2CCCC2)cc1O
InChIKey: QOSSCOVDLSVVJA-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 522.69, ALogP 5.5, HBA 7, HBD 2, PSA 82.47, QED 0.18
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)OCCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: AOUDZJSAIBIIKY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.46, ALogP 5.13, HBA 7, HBD 1, PSA 101.83, QED 0.39
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CCCCC2)n1
InChIKey: CDOHLPKNONOVQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.46, ALogP 4.62, HBA 6, HBD 0, PSA 56.07, QED 0.5
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
InChIKey: KBUZQXWVPVUGAI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 475.55, ALogP 3.28, HBA 8, HBD 4, PSA 114.88, QED 0.43
Compound (SMILES): O=C(NO)c1cnc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)s1
InChIKey: JZVXHLNIORJHPD-MOPGFXCFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.58, ALogP 3.05, HBA 6, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(C[C@H]2CN[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QMSXLTMSWGZJSI-YFSFSSGKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1756.08
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: WZJWUJYTVZDYAZ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 318.8, ALogP 5.34, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: AOYSNRKCETZXFP-OPXUYRSOSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 870.96, ALogP -2.06, HBA 12, HBD 13, PSA 360.15, QED 0.04
Compound (SMILES): C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNCCN)cc2)on1
InChIKey: UNTMFNDWEVZFQX-KRWDZBQOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.49, ALogP 1.69, HBA 8, HBD 3, PSA 111.36, QED 0.35
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: GTDNEGKWGVJGLX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.41, ALogP 4.34, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cn(-c2ccc(F)cc2F)nn1
InChIKey: LXPUDIQBEGHYOY-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.45, ALogP 3.07, HBA 5, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)cccc21
InChIKey: IZOWUHVGBPYBEB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 395.41, ALogP 5.17, HBA 4, HBD 1, PSA 72.44, QED 0.46
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NCCN)cc3)c(=O)[nH]c12.Cl
InChIKey: YHXQLWVHHKHXLM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 397.41, ALogP 1.65, HBA 5, HBD 5, PSA 129.11, QED 0.43
Compound (SMILES): NCCCCCNc1nccc(-c2cnn(-c3ccccc3F)c2)n1
InChIKey: IIHIOWMLDFTMCW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged DYRK1B (unknown origin) incubated for 30 mins using DYRKtide by ADP-Glo assay
Measurement: IC50 = 3968 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.41, ALogP 3.01, HBA 6, HBD 2, PSA 81.65, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)ccc1N(C)CCN(C)C
InChIKey: NUUYIUFDSIHSCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 20 mins by HTRF assay
Measurement: IC50 = 156.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 546.68, ALogP 5.06, HBA 9, HBD 2, PSA 91.21, QED 0.2
Compound (SMILES): CCOn1c(C(O)(c2ccncc2)c2cc3ccccc3[nH]2)cc2ccccc21
InChIKey: OIAZJOWHRRRYNS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human AZ-AHR stable HepG2 cells by Luciferase reporter assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.45, ALogP 4.25, HBA 4, HBD 2, PSA 63.07, QED 0.48
Compound (SMILES): CN1CCC(Oc2ccc(CN3CCCc4cccc(NC(=O)c5cc6sccc6n5C)c43)cc2)CC1
InChIKey: GNLOZQOFMFEHDF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 38.25 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.7, ALogP 5.92, HBA 6, HBD 1, PSA 49.74, QED 0.35
Compound (SMILES): Nc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: ANPPRZRKIIVFGL-WCWDXBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 543.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.88, ALogP 3.69, HBA 8, HBD 2, PSA 141.09, QED 0.48
Compound (SMILES): Fc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIKey: GKNSBZOTFOXLBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(N4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FEUUEOAEMGJPIF-IDTAVKCVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 465.79, ALogP -0.91, HBA 11, HBD 4, PSA 172.52, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1
InChIKey: GBYDQEZCUIQYPA-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 522.63, ALogP 6.67, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): Clc1ccc(OCCCN2CCn3c(nc4ccccc43)C2)cc1Cl
InChIKey: SYEHLLJNQCTGCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.29, ALogP 4.63, HBA 4, HBD 0, PSA 30.29, QED 0.61