lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(CCC(=O)N2CCN(c3ccccc3)CC2)NC(=O)NC1=O
InChIKey: WYQZHRISWNRPRD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.39, ALogP 0.71, HBA 4, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): COc1cc(CN)ccc1-c1nc(OCC2CCNCC2)cnc1-c1ccncc1
InChIKey: KNDVCIFFVMVFIC-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.5, ALogP 3.05, HBA 7, HBD 2, PSA 95.18, QED 0.62
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: GXAZJAYXDSNEPR-HRCADAONSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.49, ALogP 3.33, HBA 8, HBD 0, PSA 95.26, QED 0.52
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(OCc3ccccc3)c(Cl)c2)C(=O)NC1=O
InChIKey: UKFZPGOREAWYIK-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.88, ALogP 4.41, HBA 5, HBD 2, PSA 76.66, QED 0.54
Compound (SMILES): O/N=C(/Nc1cccc(Cl)c1)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: UXTLAAKGFIRWCS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.82, ALogP 6, HBA 3, HBD 2, PSA 57.76, QED 0.2
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N)cc23)cn1
InChIKey: KEPKBJHLWMQVGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.24, ALogP 1.55, HBA 4, HBD 2, PSA 72.52, QED 0.6
Compound (SMILES): Cc1nc2ccc(NCc3ccc(Cl)cc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: RUNKNLWGNFOTTO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 450.33, ALogP 5.88, HBA 6, HBD 2, PSA 75.34, QED 0.36
Compound (SMILES): Cc1ccc(CN2CC(=O)N(Cc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: LXLSYKRTPPGWKZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 353.38, ALogP 2.08, HBA 4, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): CCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: AYYCXCROSXTBJD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 458.61, ALogP 6.53, HBA 6, HBD 1, PSA 64.59, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N\c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: KQALYPOUOCHSCK-QFEZKATASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.57, ALogP 4.19, HBA 10, HBD 1, PSA 141.61, QED 0.19
Compound (SMILES): O=C(O)c1cccc(COc2cccc3c2OC(F)(F)O3)c1
InChIKey: OREIGEXQNGDQKM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 308.24, ALogP 3.29, HBA 4, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): NC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
InChIKey: UFMCGKYLIYMLOY-AWEZNQCLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.36, ALogP 1.84, HBA 5, HBD 3, PSA 106.92, QED 0.67
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6[nH]cnc56)C4)C3=O)c(=O)oc2c1
InChIKey: GJGVESGTTVTGQA-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 530.59, ALogP 2.36, HBA 9, HBD 2, PSA 140.56, QED 0.27
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CO)ccc1-c1cnco1
InChIKey: PPNGEAPHSOSOKI-SNVBAGLBSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 277.28, ALogP 0.61, HBA 6, HBD 3, PSA 110.61, QED 0.74
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3OC)n1)CN(C)CC2
InChIKey: GSPLKKLFDPBGPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged SLP76 as substrate assessed as reduction in substrate phosphorylation preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 434.5, ALogP 3.07, HBA 8, HBD 3, PSA 114.63, QED 0.52
Compound (SMILES): CC(C)=CCC1=C(O)c2ccccc2/C(=N/NC(N)=S)C1=O
InChIKey: PINSRXIFMHJTJZ-AQTBWJFISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by fluorimetric analysis relative to control
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 315.4, ALogP 2.43, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCN(S(C)(=O)=O)CC1
InChIKey: BOBJWEBXQAECOV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 104.44 nM (pChEMBL 6.980000019073486)
Descriptors: MW 529.06, ALogP 4.53, HBA 6, HBD 0, PSA 68.31, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)n2)c1
InChIKey: OUGWFIXWGKIEGR-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 phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.51, ALogP 1.48, HBA 8, HBD 3, PSA 136.02, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4c[nH]cn4)c3)cc2C(F)(F)F)CC1
InChIKey: XXDZPSOJHWTWEC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 5432 nM (pChEMBL 5.260000228881836)
Descriptors: MW 514.55, ALogP 4.38, HBA 5, HBD 3, PSA 93.36, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(O[C@@H]3CCN(C(=O)C4CC4)C3)cc3c2CNC3=O)cn1
InChIKey: WBWXYWNAKKEBAS-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.44, ALogP 2.39, HBA 5, HBD 1, PSA 80.76, QED 0.84
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(C4CCNCC4)c3)n2)c2nn[nH]c2n1
InChIKey: GTNPNVTWXDESRL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.48, ALogP 2.24, HBA 7, HBD 3, PSA 110.33, QED 0.48
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2Br)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: YMKOSOYHTZDUJU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.27, ALogP 4.3, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): CCc1ccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: FREMIVOCKYGPKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 398.47, ALogP 3.81, HBA 5, HBD 2, PSA 76.02, QED 0.52
Compound (SMILES): NC(=O)c1cccc(COc2cccc(Cl)c2Cl)c1
InChIKey: UIJGTTYZHTYOLY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 296.15, ALogP 3.67, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5ccsc5C4=O)c(F)c3)cccc2n1
InChIKey: QKBKVCBWWGNDQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 2164 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.43, ALogP 4.74, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccc(F)cc2)C3)CC1
InChIKey: YAAZZOFWZAFEPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 460.58, ALogP 2.23, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): S=c1[nH]c2ccc(Cl)cc2o1
InChIKey: HAASPZUBSZGCKU-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 185.63, ALogP 3.14, HBA 2, HBD 1, PSA 28.93, QED 0.64
Compound (SMILES): O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)c(F)c1
InChIKey: ZPNHBIJHIAPCIX-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 4.14, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(F)c3)n2)C[C@@H]1O
InChIKey: PJHUELIKSXLGBB-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 490.52, ALogP 0.86, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2cncc(C)c2)nc(=O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c1O
InChIKey: LUQOFNBOLNRSAK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.58, ALogP 4.04, HBA 9, HBD 1, PSA 120.61, QED 0.39
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)Cc4ccccc4)cc3oc2=O)c1
InChIKey: HFOSAWWSLUZQAF-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.61, ALogP 5.28, HBA 6, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): C/C(=N\NC(=O)c1cccc(I)c1)c1ccc(C(=O)O)cc1
InChIKey: CKXAZDGICZEZJN-VCHYOVAHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.2, ALogP 3.14, HBA 3, HBD 2, PSA 78.76, QED 0.46
Compound (SMILES): CCCCC1NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: GGJHROCBQKSZQF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.52, ALogP 3.76, HBA 5, HBD 2, PSA 86.8, QED 0.63
Compound (SMILES): COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4cc(O)cc(C)c4O3)CO2)cc1OC
InChIKey: CKSKENUHPJQVAW-LXOHKUSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.77, ALogP 8.71, HBA 6, HBD 1, PSA 66.38, QED 0.26
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1Br
InChIKey: SRAQSHZOSZIXDT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 467.39, ALogP 2.59, HBA 6, HBD 5, PSA 111.2, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nnc(-c3ccccc3)o1)C(=O)N2C
InChIKey: MIPKYDRPRCWVOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.55, ALogP 6.17, HBA 6, HBD 0, PSA 88.5, QED 0.29
Compound (SMILES): CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cn2)CC1
InChIKey: QWOXNKRFQAABQG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 516.55, ALogP 3.9, HBA 7, HBD 0, PSA 85.59, QED 0.57
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(C)cc2)c(CC)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C(=O)O
InChIKey: CVWSHBVOXQWUCC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 518.08, ALogP 6.19, HBA 5, HBD 1, PSA 85.6, QED 0.32
Compound (SMILES): CCOc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1F
InChIKey: SZKZHHKMMVQLJL-CALCHBBNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.44, ALogP 5.18, HBA 4, HBD 0, PSA 30.82, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cccc(C(=O)O)n1
InChIKey: AAJGPFLJSQSGQS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.71, ALogP 3.32, HBA 3, HBD 1, PSA 59.42, QED 0.93
Compound (SMILES): COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: XQEPCIDYOYBHDP-BNZUBNTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 0.294 nM (pChEMBL 9.529999732971191)
Descriptors: MW 578.75, ALogP 6.41, HBA 6, HBD 2, PSA 63.19, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC3CN(C)C3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ATNVOCQRWNYCHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 617.66, ALogP 3.61, HBA 10, HBD 1, PSA 114.59, QED 0.32
Compound (SMILES): COC(=O)c1sc2nc3c(cc2c1N)CN(Cc1ccccc1)CC3
InChIKey: AADJALJXYKSCIB-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.45, ALogP 3.22, HBA 6, HBD 1, PSA 68.45, QED 0.73
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cccc(F)c2F)CC1
InChIKey: POXOBOSVCZJQSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 427.42, ALogP 4.47, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc2c(S(=O)(=O)NCc3ccccc3)cccc12.Cl
InChIKey: QVUVMYKPCXUSBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.43, ALogP 3.28, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: HBVFTEZRJAHDNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 510.45, ALogP 4.99, HBA 6, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCc3ccc4c(ccn4C)c3)cc2)cc1
InChIKey: VVJJZBNAIRPCPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.45, ALogP 5.21, HBA 3, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: INYAZFZIPMYIQV-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.37, ALogP 1.72, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2Cl)c2ncn(C)c(=O)c2c1
InChIKey: RSKHPANXURRXHS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.19, ALogP 4.22, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=c1[nH]cc(Nc2ccc(Br)cc2)cc1-c1cccc2[nH]ccc12
InChIKey: XEKHSMVJIWQETC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.25, ALogP 5.03, HBA 2, HBD 3, PSA 60.68, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccnc(Nc3ccc(-c4ccsc4)cn3)n2)c1
InChIKey: PKDJMOPRADKMKS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.43, ALogP 6.11, HBA 6, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc23)c1
InChIKey: JRWOGXREMCUZPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 545.62, ALogP 4.2, HBA 8, HBD 3, PSA 145.53, QED 0.19
Compound (SMILES): Clc1cccc(-c2nnc[nH]2)c1
InChIKey: RCYNSIUZTQULBK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCNCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: WOFQSGYTSSUYDZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 hr in presence of ATP by HTRF analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.64, ALogP 4.35, HBA 5, HBD 2, PSA 75.16, QED 0.58
Compound (SMILES): COc1ccccc1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: GUZYREPIQDATAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 411.47, ALogP 4.7, HBA 7, HBD 0, PSA 68.69, QED 0.4
Compound (SMILES): CC(O)(CCCCCCOCCOCc1cn(CCOCCOCCOCCO)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NWJUSVRJFQNHQJ-JCLYULLMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 720.01, ALogP 5.49, HBA 11, HBD 3, PSA 137.55, QED 0.09
Compound (SMILES): O=C1NCc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: IYGATXOQLMUDRI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 486.43, ALogP 2.39, HBA 7, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2nc(-c3ccncc3)ccc12
InChIKey: RQINDWDHLDFVAH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.41, ALogP 2.35, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCNC(=O)c1cc(Cc2ccccc2)nc(-c2cn(C)nn2)c1
InChIKey: XEUFGJQUVDKHST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4c3OCCO4)cc2[nH]1
InChIKey: IENYPQKJOPZPRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 420.51, ALogP 3.85, HBA 5, HBD 2, PSA 72.58, QED 0.51
Compound (SMILES): O=C(O)C1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: UIOUUPOCRXSJDN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 522.03, ALogP 6.04, HBA 7, HBD 2, PSA 83.92, QED 0.32
Compound (SMILES): CC1(C)CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: WRBIOIPQJXIHBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 294.36, ALogP 2.42, HBA 6, HBD 0, PSA 59.21, QED 0.73
Compound (SMILES): CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: XJUNHUOEBRIQIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.5, ALogP 3.52, HBA 7, HBD 2, PSA 105.95, QED 0.5
Compound (SMILES): CC(C)c1ccc(CNC(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: RWRLBVSCKJARNJ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 438.57, ALogP 4.58, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): Cc1nc2ccc(NCc3cc(OC(F)(F)F)ccc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: VOWNUTIPXXPCBC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.88, ALogP 6.12, HBA 7, HBD 2, PSA 84.57, QED 0.3
Compound (SMILES): Cn1cc2cc(-c3cc(F)c(CN4Cc5sccc5C4=O)c(F)c3)ccc2n1
InChIKey: SPGANFHDKXRZKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 395.43, ALogP 4.74, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CCN(C)CC3)c12
InChIKey: NMAADMLFZSMLHC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.5, ALogP 3.5, HBA 7, HBD 1, PSA 89.18, QED 0.54
Compound (SMILES): Cc1cc([C@H]2CC[C@@H]([C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)ccn1
InChIKey: IBPKEMIBZFVABE-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.9, ALogP 5.14, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2ccccc2)ncc1I
InChIKey: SSDOGBXCEHCYEA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 513.4, ALogP 2.61, HBA 5, HBD 4, PSA 99.17, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(CC(=O)OC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: KQFNJDVABNQGGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 581.46, ALogP 6.51, HBA 8, HBD 2, PSA 111.67, QED 0.17
Compound (SMILES): O=C(O)c1cccc(COc2ccc3ccncc3c2)c1
InChIKey: MIZSIBJALNUTBJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.3, ALogP 3.51, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): Cc1nc2c3cc(-c4ccccc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: LLPUURQILYNSHM-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.77, ALogP 3.51, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)c(CC(F)F)cc4cn3)CC2)c(F)n1
InChIKey: LYUAUKKDLUGQTE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant full length 6His-tagged PARP1 (unknown origin) incubated for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.46, ALogP 1.95, HBA 6, HBD 2, PSA 94.22, QED 0.55
Compound (SMILES): Cc1ccccc1CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: MKEAFKZFOCGOAS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.43, ALogP 2.8, HBA 4, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): COc1ncc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1F
InChIKey: LELNCPBEBSQOLH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 378.41, ALogP 3.01, HBA 5, HBD 1, PSA 81.34, QED 0.74
Compound (SMILES): Nc1cc(C2CCNCCc3cccc(c3)OCc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: YIZLIFDTJLQOKE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.58, ALogP 3.43, HBA 8, HBD 3, PSA 119.56, QED 0.34
Compound (SMILES): Cc1ccccc1COCCn1c([N+](=O)[O-])cnc1C
InChIKey: HDITUHURFZGMEF-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 275.31, ALogP 2.62, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCC(F)F)sc2ncn(Cc3nc(C[C@H](O)c4ccc(Cl)cc4)no3)c(=O)c12
InChIKey: CBZINAVQQWCRAE-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.92, ALogP 3.12, HBA 9, HBD 2, PSA 123.14, QED 0.37
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)CC1
InChIKey: RLWJOCQDPREGAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.52, ALogP 4.09, HBA 5, HBD 2, PSA 105.72, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4cccc(F)c4)c3n2)cc1)N1CCNCC1
InChIKey: WCXUSSIWJFJLDP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.47, ALogP 3.62, HBA 6, HBD 2, PSA 83.04, QED 0.52
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)c(F)c3)nc12
InChIKey: BFQFZYAAJSFZQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 629.72, ALogP 4.03, HBA 10, HBD 2, PSA 144.05, QED 0.27
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C/c2cc(C(=O)N3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIKey: UTIFXRVYZVJPBY-KRXBUXKQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by incubation with substrate for 5 mins by colorimetric analysis
Measurement: IC50 = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 585.49, ALogP 7.05, HBA 6, HBD 0, PSA 69.48, QED 0.21
Compound (SMILES): CN(Cc1coc(-c2ccccc2)n1)c1nc(=O)c2cc(S(C)(=O)=O)cc([N+](=O)[O-])c2s1
InChIKey: RDWHUPIAKVIKJN-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.5, ALogP 3.26, HBA 10, HBD 0, PSA 136.51, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)c1=O
InChIKey: AVKGOSXEWQBATA-RTWAWAEBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.56, ALogP 0.7, HBA 8, HBD 2, PSA 130.87, QED 0.57
Compound (SMILES): CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC[Si](C)(C)C)n4)nc3N1C2
InChIKey: MXJUTCHAJZVNCX-FQEVSTJZSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR in primary human epithelial enteroid cells assessed as chloride transport in presence of forskolin by measuring membrane potential incubated for 18 to 24 hrs by FLIPR Tetra based dye assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 597.82
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1ccncc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: ADTAYZYOXMLYGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.52, ALogP 2.5, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCC(=O)NC1CCCCC1)(C3)C2
InChIKey: QCXHQMVOXZCMHB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 374.57, ALogP 4.47, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Cn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nnc1-c1ccncc1
InChIKey: WLXGJQWKDBCQOO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.51, ALogP 4, HBA 7, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1c2c(nn1-c1cnccn1)CC1CCC2O1
InChIKey: MONALPJXLGOEDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 327.39, ALogP 1.97, HBA 6, HBD 1, PSA 81.93, QED 0.91
Compound (SMILES): Cc1nccc(-n2ncc3c2CCN(C(C)C(=O)Nc2ccc(Cl)cc2)C3)n1
InChIKey: PBQFXLZHNQKTKY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 27702 nM (pChEMBL 4.559999942779541)
Descriptors: MW 396.88, ALogP 3.01, HBA 6, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: IWPTYZQLDWQHRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 482.56, ALogP 5.39, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3nc4ccccc4s3)cc2)n1
InChIKey: WOCAXANSPDAXAZ-GFCCVEGCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 396.43, ALogP 2.54, HBA 9, HBD 2, PSA 129.04, QED 0.49
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: YFJZAFDYUVYHMH-SSKFGXFMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.6, ALogP 4.11, HBA 5, HBD 2, PSA 83.66, QED 0.64
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: VSIAIRQSYURWTI-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.85, ALogP 4.13, HBA 5, HBD 3, PSA 86.72, QED 0.45
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nnc(Cc3ccccc3Cl)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: AVIGKSFGMUYBAV-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 495.96, ALogP 5.4, HBA 7, HBD 2, PSA 110.47, QED 0.32
Compound (SMILES): Cc1nc(C(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)C(C)C)[nH]c1C
InChIKey: OAXHMKKTZXRFJZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.47, ALogP 5.46, HBA 2, HBD 2, PSA 61.54, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCN(C)CC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl.Cl
InChIKey: FTFWYGDDBLDONQ-IFUPQEAVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.75, ALogP 3.48, HBA 8, HBD 2, PSA 100.96, QED 0.41
Compound (SMILES): COc1ccc(CNC2CC23CCc2ccccc23)c(Cl)c1OC
InChIKey: OSDYMFLVMKNLNC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells by fluorescence method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.85, ALogP 4.1, HBA 3, HBD 1, PSA 30.49, QED 0.89