lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: HGCRNJFBJTZLEN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.37, ALogP 5.13, HBA 4, HBD 3, PSA 80.04, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)sc12
InChIKey: ZOIBCEBEDJKJHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 597.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.95, ALogP 7.2, HBA 4, HBD 4, PSA 98.91, QED 0.22
Compound (SMILES): C=CC(=O)NCc1cc(Oc2ccc(F)cc2)ccc1CNC(=O)c1cnc2ncc(F)cn12
InChIKey: CHHXLYSMPVTFEK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.44, ALogP 3.53, HBA 6, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccc(OC4CCOCC4)cc3)nc2C1=O
InChIKey: GZBWHUWEDNHDSQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.37, ALogP 2.53, HBA 6, HBD 1, PSA 91.51, QED 0.91
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2NC)c1
InChIKey: DMPLYOYATJLKKS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 3.06, HBA 6, HBD 4, PSA 130.72, QED 0.24
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: HWPPYQLPXFQHPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 718.69, ALogP 2.63, HBA 10, HBD 4, PSA 184.71, QED 0.17
Compound (SMILES): C=C1C(=O)[C@]23[C@H](OC(=O)NC4CCCCC4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: HMBAWWFCDBUAOQ-HTOVRDFTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 134.53 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.59, ALogP 3.25, HBA 6, HBD 3, PSA 105.09, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-PAIYKFFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3)c(C(F)(F)F)cn2)n1
InChIKey: SURQGVKCVVPODR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.33, ALogP 3.58, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): COc1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIKey: YWSDTAXOHHMEOX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.47, ALogP 3.49, HBA 7, HBD 2, PSA 80.91, QED 0.42
Compound (SMILES): CCc1nc(C(C)C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: FUAXJIGAEQWMOE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6569 nM (pChEMBL 5.179999828338623)
Descriptors: MW 557.67, ALogP 7.65, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CCOC(=O)[C@H](CO)NCc1cc(OC)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: OCWNEZOWMHXZEI-NRFANRHFSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.51, ALogP 3.22, HBA 8, HBD 3, PSA 105.6, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2ncc(CO)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: BTIFHVSNLZPXEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.42, ALogP 5.19, HBA 7, HBD 2, PSA 114.85, QED 0.41
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccnn1C
InChIKey: SKCIKPVPGGMVGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 1.97, HBA 6, HBD 2, PSA 84.97, QED 0.72
Compound (SMILES): C=CS(=O)(=O)Nc1cc(-n2c(Cl)nc3cnc(Cl)cc3c2=O)ccc1Cl
InChIKey: JAGVPQWVBOQKSR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 431.69, ALogP 3.63, HBA 6, HBD 1, PSA 93.95, QED 0.5
Compound (SMILES): CCNCc1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIKey: MBIQXYZNPGQHJX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Antagonist activity at human TRPC3 expressed in HEK293 cells assessed as inhibition of carbachol-induced activity measured after 48 hrs by Whole-cell patch clamp electrophysiology
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.25, ALogP 4.46, HBA 5, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): CC1(C)CCCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1
InChIKey: IZDKIRNJUIPEPZ-NMZBPYGDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 521.7, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): Cl.N[C@@H]1COCC12CCN(c1cnc3c(Sc4cccc(Cl)c4Cl)n[nH]c3n1)CC2
InChIKey: RTOKUGOVZAVUJH-BTQNPOSSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length human recombinant SHP2 using 6, 8-difluoro-4-methylumbelliferyl phosphate as substrate by fluorescence based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.38, ALogP 3.76, HBA 7, HBD 2, PSA 92.95, QED 0.63
Compound (SMILES): CN(C)c1cc2c(cc1F)c(=O)c(C(=O)NCC1CCCCC1)cn2-c1ccc(F)cc1F
InChIKey: UAVGBHJPZVDOEW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.5, ALogP 4.78, HBA 4, HBD 1, PSA 54.34, QED 0.6
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccc3)nc2C1=O
InChIKey: UEPLMRITQGNVCS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 250.26, ALogP 1.97, HBA 4, HBD 1, PSA 73.05, QED 0.84
Compound (SMILES): CCN1CCC2(CCCN(c3c(/C=C(\F)c4nccc(N5CC(F)(F)C5)n4)ccc(Oc4ccccc4F)c3C(F)(F)F)C2)CC1
InChIKey: HISSKZJOJKEGTH-MOHJPFBDSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of His-tagged recombinant human DGKalpha using DLG as substrate preincubated with substrate and ATP for 1 mins followed by compound addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 649.66, ALogP 8.05, HBA 6, HBD 0, PSA 44.73, QED 0.24
Compound (SMILES): Cc1cc(Oc2cc(C(F)F)n(C)n2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: ZTRYQRMMUTVIPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 379.39, ALogP 3.87, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCN
InChIKey: CNVHYIAVACPEJD-JMHOIKKCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 743.91, ALogP 0.91, HBA 8, HBD 9, PSA 244.86, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN2CCOc3cccnc32)c(F)c1
InChIKey: IGQKOPLVDRWVAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 303.29, ALogP 1.74, HBA 5, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCC6(CC4)OCC(C)(C)CO6)CC5=O)n3)nc2)CC1
InChIKey: XGSSHUVRBNDAKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 602.71, ALogP 5.22, HBA 10, HBD 1, PSA 101.94, QED 0.43
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: QSSMDRNGJZDMSQ-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.34, ALogP 3.06, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCN(c2c(C(=O)N3CCOCC3)cc(Br)cc2C(F)(F)F)C1)c1c(F)c(=O)[nH]c2c(F)cccc12
InChIKey: FQIXFZDIXAWZEH-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 629.38, ALogP 4.07, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): C[C@@H]1CCc2c1cc(C(=O)Nc1ccccc1)c1nncn21
InChIKey: FVGNJMHUJAAYKJ-LLVKDONJSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at C-terminal human AHR expressed in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 292.34, ALogP 3.03, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CN(Cc1cccc(Br)c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: YAQPPRTYXNTKTK-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.35, ALogP 6.21, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc1ccccc1)C4(C)C)C(=O)N2
InChIKey: NRBUTRYHFBMHKN-BZBFZXGJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 579.65, ALogP 1.25, HBA 8, HBD 3, PSA 166.93, QED 0.45
Compound (SMILES): COc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: NCMYVPAEUXKZJL-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 434.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.55, ALogP 4.32, HBA 6, HBD 1, PSA 80.1, QED 0.5
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCNc1ccccc1
InChIKey: ADALOVFCEWFAPO-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 130.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 354.37, ALogP 1.05, HBA 7, HBD 4, PSA 124.79, QED 0.47
Compound (SMILES): CCc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: QYKGZNGGCIODBI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 529.61, ALogP 6.84, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): N#Cc1cc(C(=O)N2CCOCC2)c(N2CC[C@@H](NC(=O)c3cc(=O)[nH]c4c(F)cccc34)C2)c(C2CC2)c1
InChIKey: VYKSHQORHQSHHF-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 529.57, ALogP 2.9, HBA 6, HBD 2, PSA 118.53, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N1CCN(CC(=O)c2cnc3ccccn23)CC1
InChIKey: AIFUWNRCXASTIT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.38, ALogP 2.29, HBA 7, HBD 0, PSA 84.22, QED 0.49
Compound (SMILES): NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: SHASTRWUODEZNQ-WDSKDSINSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 204.04
Compound (SMILES): [2H]C([2H])([2H])N(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CCN(C(C)=O)CC3)ccc21
InChIKey: HGIVSBUXSHCSJC-BMSJAHLVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.59, ALogP 2.48, HBA 4, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): Cc1nc2c(O)cccn2c(=O)c1Cc1ccccc1
InChIKey: KPDRHTBABOHAAC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin) by differential scanning fluorimetry analysis
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.3, ALogP 2.3, HBA 4, HBD 1, PSA 54.6, QED 0.77
Compound (SMILES): Cc1cc(/C=C2\C(=O)c3cccc(F)c3C2=O)ccc1-c1ccc(C(=O)O)cc1Cl
InChIKey: IUNONEADRFCXGH-VCHYOVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 420.82, ALogP 5.62, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): CN(C)CCSSCCN(C)C(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: NALJFCRINVAXEF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391, ALogP 3.9, HBA 5, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(cc(C)n4[C@H]4CC[C@H](O)CC4)n3)n2)CC1
InChIKey: NBNNWIXSGBWDQW-QAQDUYKDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 425.54, ALogP 3.07, HBA 9, HBD 2, PSA 92.74, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H]2CC(=O)N([C@H]3C[C@@H](CCc4ccc5c(n4)NCCC5)C3)C2=O)c(C)c1
InChIKey: WLWNNDJIVNITKH-PMOQBDJRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 510.66, ALogP 3.18, HBA 6, HBD 2, PSA 108.47, QED 0.55
Compound (SMILES): CN1CCC(Oc2cc(C(N)=O)ccc2NC(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: GWYJMVISJKXSDF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 3.13, HBA 4, HBD 3, PSA 100.45, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)SC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: BBEPGTOMYYDALN-SHQCIBLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.57, ALogP 5.97, HBA 4, HBD 1, PSA 32.7, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccccc1Cn1nc(C#Cc2ccc3[nH]c(C)nc3c2)c(C(N)=O)c1N
InChIKey: FHCRUXHLRDMXKT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.48, ALogP 2.32, HBA 6, HBD 4, PSA 144.71, QED 0.28
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: OGTXVZBNZRPQQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 500.56, ALogP 2.73, HBA 10, HBD 2, PSA 133.31, QED 0.42
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CCSc1ccccc1)n2Cc1ccccc1
InChIKey: NRUMXWFDOBIHPK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as decrease in MDP-stimulated IL-8 release incubated for 24 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.48, ALogP 2.81, HBA 6, HBD 1, PSA 72.68, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2nn(-c3cnn(CC4CC4)c3)c3c2CCN(c2ccccc2)C3=O)cc1
InChIKey: LHGHCKWWFZIYHI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 485.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 496.53, ALogP 3.63, HBA 7, HBD 2, PSA 122.35, QED 0.4
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIKey: RFJZDRZQLDPHNQ-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.25, ALogP 0.49, HBA 7, HBD 5, PSA 182.06, QED 0.4
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccccc1
InChIKey: BBYLZPMXYLVRRG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 291.4, ALogP 4.36, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): CCNc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1
InChIKey: BFGRMVISZDCDSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 355.4, ALogP 4.64, HBA 6, HBD 1, PSA 68.25, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIKey: CCABIYFCVAESTJ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 402.42, ALogP 4.33, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Fc1ccc(NC(=S)Nc2ccccc2I)c(F)c1
InChIKey: MRPOWHLJUWMFCE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 79740 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.2, ALogP 4.38, HBA 1, HBD 2, PSA 24.06, QED 0.59
Compound (SMILES): C=CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(Cc2ccccc2)c1=O
InChIKey: KJXHWPOFVYYSOJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 23.23 nM (pChEMBL 7.630000114440918)
Descriptors: MW 397.44, ALogP 2.51, HBA 7, HBD 0, PSA 85.61, QED 0.47
Compound (SMILES): CCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccn(CC)n2)c1
InChIKey: LUCNLGFOFVXUEF-DGXIYAMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 611.7, ALogP 3.66, HBA 9, HBD 3, PSA 149.24, QED 0.13
Compound (SMILES): Oc1ccccc1-c1nc(NCc2c[nH]cn2)c2ccccc2n1
InChIKey: LAPJJCPXSNJOHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S/T790M/Del19 mutant (unknown origin)
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 317.35, ALogP 3.34, HBA 5, HBD 3, PSA 86.72, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: PMTBRVASEFQIPJ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.41, ALogP 4.76, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1N1CCS(=O)(=O)CC1)c1cnc2ccc(F)cn12
InChIKey: XCMVFKXZIDPUJX-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.54, ALogP 3.57, HBA 7, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): Cn1cnnc1C1(c2cc(C3CC3)nc(-n3cc(Cl)c4cc(CN5CCCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: BVHBUHXDMMGEIO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 544.1, ALogP 5.22, HBA 7, HBD 1, PSA 84.63, QED 0.36
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2[nH]c1=O
InChIKey: OYXRNQBQQAYAES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 442.47, ALogP 1.84, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1CC1CCCCCC1
InChIKey: MPBQMERVAPADHX-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.46, ALogP 4.09, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: JKAGLEAKJQWJPR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(F)cc1
InChIKey: HIHXGTBAXBKVDT-AATRIKPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 343.14, ALogP 4.15, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIKey: ICRCUNXCUWFNDV-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 313.18, ALogP 3.01, HBA 2, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIKey: DVPICGLUATZNJY-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.46, ALogP 3.74, HBA 7, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4cccc(F)c4)ccc3C2=O)C(=O)N1
InChIKey: IKDBDJNITQUCOU-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.36, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): C=C=CC(=O)NCc1c[nH]c2ccccc12
InChIKey: ZZBRQMUFIJRUCV-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 212.25, ALogP 2.13, HBA 1, HBD 2, PSA 44.89, QED 0.59
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(F)cc2)cs1)NO
InChIKey: WHYMVHYKZLPKDX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: UBQWVEUDKOZHOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2604 nM (pChEMBL 5.579999923706055)
Descriptors: MW 529.61, ALogP 6.84, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): CCC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O)C(F)(F)C(F)(F)F
InChIKey: YVSDVOPJORPKPQ-YNPPLXCJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 580.43, ALogP 3.05, HBA 7, HBD 3, PSA 107.69, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](C1CCOCC1)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: MVYQJNDMCWZIOH-AOYPEHQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.54, ALogP 4.24, HBA 5, HBD 1, PSA 51.16, QED 0.7
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)n2cnnc12
InChIKey: LDYHENYQUSLBII-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 375.42, ALogP 3.87, HBA 6, HBD 1, PSA 78.33, QED 0.68
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: HXERKTWHQRVSTC-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.83, ALogP 3.14, HBA 7, HBD 1, PSA 91.62, QED 0.69
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccccc3C(=O)O)o2)c1
InChIKey: UGRIUHCUHWYNRY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): Cc1ccc(O)c(C)c1-n1nc(-c2nccs2)c(C(N)=O)c1N
InChIKey: YZQLQMGFDQFKIW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 329.39, ALogP 2, HBA 7, HBD 3, PSA 120.05, QED 0.68
Compound (SMILES): O=C(O)c1csc(-c2c(C(F)(F)F)cccc2C(F)(F)F)n1
InChIKey: HWIHOYGKIVRCLO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.23, ALogP 4.55, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)n(C(C)C)n1
InChIKey: BZNXRGSBVAVDJY-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.58, ALogP 4.63, HBA 8, HBD 2, PSA 91.21, QED 0.57
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1cnn2C
InChIKey: ZLYZOYMCZQZMBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 78.45 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1F
InChIKey: IIKZBNJFXDKZBA-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.53, ALogP 4.9, HBA 5, HBD 1, PSA 70.87, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(N)=O
InChIKey: XTMHLYCSVWNVRF-YTVONRCUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1272.54
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2c(N)noc2n1
InChIKey: DCVKKQBOLMGQDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.82, ALogP 4.69, HBA 5, HBD 2, PSA 94.04, QED 0.54
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: YFHJPNLKSOVNLV-JEFRHGLUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 1155.37
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCC(=O)NC5CC6(CCN(c7ccc(C(=O)NCCOc8ccc(C9CCC(=O)NC9=O)cc8)cc7)CC6)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: LSUIPAXXFYNVJW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1012.18
Compound (SMILES): NC(CCP(=O)(O)O)P(=O)(O)CCc1ccccc1
InChIKey: ORPQSXAKAAXQQR-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 307.22, ALogP 1.35, HBA 3, HBD 4, PSA 120.85, QED 0.56
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O
InChIKey: OYYOFFKNVLWIQU-PDQYLBCOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.61, ALogP 6.16, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)c(C)c2)[C@H]1NC(C)=O
InChIKey: CLVCYTMHQYDOQO-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 538.45
Compound (SMILES): CCCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: NFEBJPQIZAGOEU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.54, ALogP 3.63, HBA 7, HBD 2, PSA 122.35, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CC2SC(=S)NC2=O)cc1
InChIKey: OAORWXVMYCJYTN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 267.33, ALogP 1.44, HBA 4, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)c(Cl)c2)[C@H]1NC(C)=O
InChIKey: GGKDZSVKLLMYLV-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 558.87
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3c(C)nn(C)c3C)cc(C)n2)n1
InChIKey: QILTVCGYAADBRR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.41, ALogP 3.49, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cnc2ccccn12
InChIKey: BTVBXGUEJAUFHZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.45, ALogP 1.66, HBA 6, HBD 0, PSA 74.99, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])[S+]([O-])c1cc(Cl)ccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIKey: WYUPINCEXMTDSH-QCCORQSASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 606.58, ALogP 5.53, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCCC4)nc3C)oc12
InChIKey: GOTPNUKHKUYEGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6037 nM (pChEMBL 5.21999979019165)
Descriptors: MW 569.68, ALogP 7.93, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: WSWSIORDVJWQOW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 310.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.49, ALogP 2.83, HBA 8, HBD 2, PSA 131.58, QED 0.41
Compound (SMILES): COc1ccc(-n2cc(CC3(Cc4cn(CCC#N)c5ccccc45)C(=O)OC(C)(C)OC3=O)nn2)cc1
InChIKey: KCPNXIKLGBMXIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 513.55, ALogP 3.75, HBA 10, HBD 0, PSA 121.26, QED 0.26
Compound (SMILES): Clc1ccc2c(c1)NCCCS2
InChIKey: FDJOXOUWWNWVSE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.71, ALogP 3.25, HBA 2, HBD 1, PSA 12.03, QED 0.69