lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3cc(NC(=O)C4CC4)ncn3)c(=O)n21
InChIKey: PBFMGCZSHKQYOU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Mnk Biochemical Enzymatic Assay: Compounds are screened for Mnk inhibition using the ADP-Glo kinase assay kit (Promega, catalogue No. V9101). All kinase reactions are performed in Reaction Buffer E (15 mM HEPES pH7.4, 20 mM NaCl, 1 mM EGTA, 10 mM MgCl2, 0.1 mg/ml BGG, and 0.02% Tween-20). Final Mnk1 reactions contained 10 nM recombinant Mnk1 (Life Technologies, PR9138A), 100 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 300 μM ATP, and varying concentrations of the inhibitory compound of interest. Final Mnk2 reactions contained 3 nM recombinant Mnk2 (Life Technologies, PV5607), 50 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 10 μM ATP, and varying concentrations of the inhibitory compound of interest. Final DMSO concentration in each reaction is 1%. Kinase reactions are carried out in 96-well half-area white flat-bottom polystyrene plates in a final volume of 25 μl. Mnk1/2 enzymes are pre-incubated with compound and peptide substrate for 5 minutes prior to the addition of ATP. After the addition of ATP, kinase reactions are incubated at room temperature for 40 minutes. Reactions are subsequently stopped by the addition of 25 μl of ADP-Glo Reagent and incubating for an additional 40 minutes. The final luminescent signal used for kinase activity readout is produced by the addition of 45 μl of Kinase Detection Reagent (ADP-Glo kit, Promega) and incubating for 40 minutes. The luminescent signal is detected using a Victor 2 multilabel counter (Perkin Elmer) and the concentration of compound necessary to achieve inhibition of enzyme activity by 50% (IC50) is calculated using signals from an 8-point compound dilution series.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 354.37, ALogP 1.17, HBA 7, HBD 3, PSA 118.01, QED 0.76
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RSWOHMDZHKBLBZ-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 447.84, ALogP 0.68, HBA 13, HBD 3, PSA 162.06, QED 0.36
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Br)CC2)nc2ccsc12
InChIKey: DPXYCURQGLYILK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NCCC(=O)NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XCVIXZRNZRDCKE-VCZGOYMNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human GST-tagged PGR LBD (678 to 933 residues) expressed in Escherichia coli BL21 star(DE3) after 40 mins in presence of progesterone by fluorescence polarization assay
Measurement: Kd = 178 nM (pChEMBL 6.75)
Descriptors: MW 1553.81
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(-c3ccnn3CC(F)(F)F)c12
InChIKey: IMDGJJWMDCENIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 457.42, ALogP 2.77, HBA 8, HBD 1, PSA 103.57, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCDHNQMKKAXJMF-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 772.65, ALogP -0.25, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC1(C(=O)N2CC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: BNDVRMMWXZWPSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 551.53, ALogP 3.61, HBA 8, HBD 2, PSA 127.74, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: RAXDQSLZABPHNA-GVBYMILNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 625.75, ALogP 6.38, HBA 4, HBD 4, PSA 135.51, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: BDINUPBROUJUMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: AMUFSGPBIFOSNV-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: ZYNUWSFRZCRKSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 401.56, ALogP 4.15, HBA 7, HBD 2, PSA 71.54, QED 0.58
Compound (SMILES): CCCCC(CCCC(=O)NO)CCC(=O)Nc1ccccc1
InChIKey: PSPFIERZLSJDCS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by ELISA-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.43, ALogP 3.89, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CCCCCCNC(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CCC(C)C
InChIKey: WHYLVIPFMDFEFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.64, ALogP 6.38, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1CCC2
InChIKey: WAESMQNHFQFPCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.49, ALogP 2.35, HBA 9, HBD 2, PSA 107.01, QED 0.62
Compound (SMILES): CC(=O)N1CCCc2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc21
InChIKey: UHDIXFRAXAVSTN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (6×His is disclosed as SEQ ID NO: 3) (Perkin Elmer AD0110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively.
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.51, ALogP 5.41, HBA 4, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2n(Cc2ccccc2)c1=O
InChIKey: IIQHWNBHBBWOHU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.38, ALogP 3.6, HBA 6, HBD 1, PSA 104.05, QED 0.33
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@@H]3CCCNC3)c2n1
InChIKey: DAGZBPRGFBEYDJ-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.25, ALogP 3.24, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: OOVAAFLATYDMLI-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 648.18, ALogP 6.86, HBA 5, HBD 2, PSA 97.27, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: BKXGAUBREGVJQM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 386.46, ALogP 3.21, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): Oc1ccc(-c2cc3c(Cl)c(O)cc(O)c3[se]2)cc1
InChIKey: VINSAJMEZSKTRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.64
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C[C@H]1C
InChIKey: MLMCYOUMLZXVEE-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.47, ALogP 2.22, HBA 8, HBD 1, PSA 90.1, QED 0.69
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3c[nH]c4ccccc34)n2)CC1
InChIKey: UJCHUXZLJMJSPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Raclopride from human 5-HT2AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 323.4, ALogP 1.28, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: MXZRHPHRSQJCML-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in transfer of fluorescein-5-maleimide-tagged NEDD8 from N-terminally acetylated human UBE2M to CUL2-CTD measured for 10 sec by pulse-chase assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 377.41, ALogP 4.49, HBA 2, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2cc3ccccc3n2C(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: OLTSVJGGKJSSFL-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 579.7, ALogP 6.56, HBA 7, HBD 0, PSA 90.2, QED 0.17
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: BLMDZTJHXQWVJS-CRAIPNDOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.46, ALogP 2.91, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCC(O)C3)c2n1
InChIKey: BXKIPOGUQCAVMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.1, ALogP 3.52, HBA 4, HBD 2, PSA 81.14, QED 0.68
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCC(F)(F)F)cc1
InChIKey: WSQBYDZANOSFBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 555.43, ALogP 7.01, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C)C2)cc1
InChIKey: DQXPNGAYKBRAHC-SFHVURJKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-aminopotentidine receptor from histamine H2 receptor (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CC(C)c1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: CTQQHQOKIYCGHI-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 381.46, ALogP 3.33, HBA 5, HBD 1, PSA 91.96, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccccc34)c2OC)c(OC)cc1N(C)CCN(C)C
InChIKey: KMDNWAUDOVJOOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 222.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 529.65, ALogP 4.52, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: MQDHFQDXUAWWEF-UMSFTDKQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5626 nM (pChEMBL 5.25)
Descriptors: MW 617.75, ALogP 6.08, HBA 5, HBD 5, PSA 138.34, QED 0.08
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BPIRVFVIWLUPCM-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: XVIFXVGFIDKFPS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.4, ALogP 3.42, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ACHYMSFHZAUMEM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.42, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cccs2)c1
InChIKey: YABCZTCFQUWVEM-CPLTYXLBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 552.66, ALogP 2.57, HBA 11, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): C[C@@]1(c2cc(CNCC(F)(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: OAANHBKIQRWYQJ-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 353.36, ALogP 3.28, HBA 4, HBD 2, PSA 50.41, QED 0.82
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIKey: RVYKPIDWJIKYLX-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.49, ALogP 3.44, HBA 6, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n(C3CCCC3)n2)cc1Cl
InChIKey: SSBBKOUZPIUVLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.03, ALogP 5.69, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): COc1ccccc1CN(C)CCN1C(=O)c2ccccc2C1=O
InChIKey: ABOGSLJHOFIYPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 324.38, ALogP 2.42, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC1(C)CCC(NCC(C)(C)CCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: JSBXUFQJCIWBMY-IHLOFXLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 502.79, ALogP 6.45, HBA 4, HBD 2, PSA 40.19, QED 0.41
Compound (SMILES): CC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIKey: PBNCMMUOTWZQFN-BQYQJAHWSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 486.71, ALogP 5.36, HBA 6, HBD 0, PSA 59.29, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Cl)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: BPOCRPUQBGZHJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.22, ALogP 6.55, HBA 7, HBD 2, PSA 94.6, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: MVLWIZHSAGUWJK-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in Sf9 cells using RHKK(Ac) as substrate after 90 mins by fluorimetric method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 363.42, ALogP 2.91, HBA 4, HBD 2, PSA 74.57, QED 0.42
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: SXSUHWZPZOJQGS-LVXPXGLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 976.19, ALogP 1.09, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1
InChIKey: HQRCRSUNHDSZOA-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.42, ALogP 3.02, HBA 8, HBD 3, PSA 116.97, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: NEJHRDWZMTYHKT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 558.36, ALogP 5.95, HBA 4, HBD 4, PSA 112.9, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QAUZVAOGKLECFY-GSXXRBPTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 475.45, ALogP 3.75, HBA 7, HBD 6, PSA 160.46, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1
InChIKey: JRNKIQJLCLVLOY-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SPVXUHWQTUSPIV-UGEPRTESSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1006.22
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)cn3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: MRZXDXCOGHOUHD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): c1ccc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2ccccn2)nc1
InChIKey: FODFMARAGBOYGZ-NOCHOARKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): COC(=O)CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)OC)cnc34)cccc2c1
InChIKey: KWDAVAFOLMHSLD-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 550.62, ALogP 3.39, HBA 10, HBD 2, PSA 136.58, QED 0.24
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CC3(COC3)C2)cc1F
InChIKey: WJAUGBYKEAKDEA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.89, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: OBBOHGGJBDMFNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 391.69, ALogP 6.96, HBA 1, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)s1
InChIKey: FSFGCNSEUFOTBJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 482.59, ALogP 4.48, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3cc(-c4ccc(C(F)(F)F)cn4)[nH]c3cc2C2CCC(=O)N2C)cc1
InChIKey: NJMQGAPDEDUCFJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 543.57, ALogP 6.13, HBA 5, HBD 1, PSA 92.36, QED 0.32
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCCC2)c1
InChIKey: YWMWRDBVOUGRLJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2775 nM (pChEMBL 5.559999942779541)
Descriptors: MW 339.48, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.75
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1cc(OC)c(OC)c(Br)c1Br
InChIKey: ZCLLRMAUZWJJOZ-WCBMZHEXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C(C)N3CCCC3)[nH]c(=O)c2s1
InChIKey: MWPKVVFLQRKJCI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.43, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): FC(F)(F)c1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DZFUPZUTRUTINK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 569.62, ALogP 4.52, HBA 10, HBD 1, PSA 100.88, QED 0.33
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: BCSQVUXITOSZGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.52, ALogP 3.34, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2ccc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: YJNABEPRKICIQG-QMMMGPOBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): CC(C)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QFRXYVHBUZCNBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.42, ALogP 1.7, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CC1)C3
InChIKey: KGQCLTUHOICIST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.95, ALogP 3.58, HBA 7, HBD 0, PSA 55.43, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C)ccn2)c1
InChIKey: HGVKJLDGONBKCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.49, ALogP 4.38, HBA 6, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)c(Cl)c1
InChIKey: QJBGQCNRNKWSNE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.81, ALogP 5.55, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OCCSSCCO)cc1.O=CO
InChIKey: WPALLNAXHWNGCT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 510.12, ALogP 5.04, HBA 7, HBD 2, PSA 70, QED 0.22
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(C)c3nccc(Cl)c23)cc1
InChIKey: MFBXIXRWJZIPEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.05, ALogP 5.37, HBA 5, HBD 0, PSA 27.54, QED 0.39
Compound (SMILES): COc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: RIRXMHQEWQHWPO-NUHJPDEHSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 303.25, ALogP 0.76, HBA 5, HBD 4, PSA 130.08, QED 0.55
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccccc1
InChIKey: OZDNVEFIVHLBGQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 235.31, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIKey: KKJIMDAMMQSFSZ-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells assessed as reduction in adenylyl cyclase activator NKH 477 induced cAMP accumulation preincubated for 10 mins followed by NKH 477 addition by HTRF assay
Measurement: EC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 557.45, ALogP 5.37, HBA 5, HBD 2, PSA 87.9, QED 0.36
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(Br)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: YDDKRKCQSIKAJD-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 64.31, QED 0.41
Compound (SMILES): CN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: DRIHQKATVUWZLY-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 379.31, ALogP 2.29, HBA 5, HBD 2, PSA 74.07, QED 0.83
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21
InChIKey: TZIWJRRYZAJZHK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.51, ALogP 4.93, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIKey: MUAHHQCNAJUYRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 453.36, ALogP 1.86, HBA 5, HBD 2, PSA 95.74, QED 0.72
Compound (SMILES): CNCCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: ZTTVVSIEPMOZBM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 16165 nM (pChEMBL 4.789999961853027)
Descriptors: MW 308.43, ALogP 2.78, HBA 4, HBD 2, PSA 74.73, QED 0.77
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cscn4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: GGJRQTMZUKEDHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.55, ALogP 3.08, HBA 8, HBD 1, PSA 109.72, QED 0.5
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)c(O)c1
InChIKey: JEBRPMPVMMRWQZ-BIAOHPHYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 517.59, ALogP 5.11, HBA 8, HBD 3, PSA 117.5, QED 0.41
Compound (SMILES): COCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: YSVOFKGEINMGFO-TXEJJXNPSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.45, ALogP 0.88, HBA 6, HBD 2, PSA 100.21, QED 0.68
Compound (SMILES): C[N+]12CCCC1c1ccccc1CC2.[I-]
InChIKey: LOYQHWLBTCKUNI-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 188.29, ALogP 2.52, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1
InChIKey: ZHIXNPKWUNYGDX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 448.95, ALogP 4.86, HBA 6, HBD 1, PSA 89.26, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: JDCVOCGVPRXOHD-URAFIAKLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1069.26
Compound (SMILES): CC(C)c1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: DEYQMFJDDXAIAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 293.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 368.44, ALogP 5.6, HBA 3, HBD 3, PSA 77.59, QED 0.39
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: IJTBFOMRKCFLIG-KTKRTIGZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.43, ALogP 1.63, HBA 4, HBD 2, PSA 95.74, QED 0.77