lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: QKKBSOSQRWZNTN-PBYQXAPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 718.63, ALogP 8.1, HBA 7, HBD 1, PSA 105.09, QED 0.18
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ORJVECFOFDNLOZ-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 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.5, ALogP 4.09, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: IXABEHPMEDDCEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 409.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 422.94, ALogP 1.74, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(CF)CC2)n1
InChIKey: NLZBCQHSXYNGSD-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.56, ALogP 3.95, HBA 8, HBD 2, PSA 89.66, QED 0.44
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)C3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: KHOIPUORMKAOKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 616.62, ALogP 4.38, HBA 9, HBD 1, PSA 128.42, QED 0.33
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4C(=O)C4CC4)c3)ncc2F)cn1
InChIKey: TUVNSMRKMHTDEN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.43, ALogP 4.14, HBA 8, HBD 1, PSA 101.42, QED 0.51
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: NACDNYRCONOWLY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.29, ALogP 4.03, HBA 3, HBD 0, PSA 52.37, QED 0.44
Compound (SMILES): CCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: IGCIUPACVJVAFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.46, ALogP 5.41, HBA 2, HBD 0, PSA 22, QED 0.59
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCOc3cccc2c3)cc1OC
InChIKey: MXQVEDVUWHACDP-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 4459 nM (pChEMBL 5.349999904632568)
Descriptors: MW 729.91, ALogP 8.23, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: FCLAPPVIQDLYBA-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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 604.69, ALogP 4.54, HBA 10, HBD 2, PSA 149.71, QED 0.25
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@@H](NC(=O)c2ccc3nc(-c4cccc(F)c4)cn3c2)CO1
InChIKey: UCGJORDSSNBLIE-MJGOQNOKSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.45, ALogP 3.19, HBA 5, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: HJIZPSICVCGBRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 5.14, HBA 4, HBD 2, PSA 70.83, QED 0.49
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nn(C)cc3c21
InChIKey: ZQXIGSXDTKGTRB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 257.34, ALogP 2.13, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCCCC(=O)NO)(C3)C2
InChIKey: BLGDOJXSHOVDCJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.56, ALogP 4.48, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: GJQJCRWJAKRFMI-HNNXBMFYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.32, ALogP 2.58, HBA 3, HBD 4, PSA 102.42, QED 0.56
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KZIIFGMGKICFJK-FZPFXXBJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 646.73, ALogP 5.5, HBA 5, HBD 5, PSA 163.61, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1
InChIKey: KOQVSAGLGZWLGS-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 544.64, ALogP 4.25, HBA 9, HBD 2, PSA 120.75, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-URNDRGBWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccccn3)c(=O)oc2c1
InChIKey: UBFYLZBYODYNOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.22, HBA 4, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): Cc1cccn2c(-c3ccc(-c4ccc(F)cc4)s3)cnc12
InChIKey: TVHCULBWTMDICB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.38, ALogP 5.18, HBA 3, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN(C)C)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: SYROHUHUKYGFIX-GMGLMYAJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 485.71, ALogP 5.99, HBA 5, HBD 3, PSA 73.16, QED 0.3
Compound (SMILES): CCNC(=O)c1ccc(OCCc2ccccc2)c(-c2cn(C)nn2)c1
InChIKey: IKXMOELOCWDQQJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 2.85, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccccc3)c3ccccc23)ccc1F
InChIKey: FILYSNGGEXLHEI-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 18380 nM (pChEMBL 4.739999771118164)
Descriptors: MW 421.45, ALogP 5.14, HBA 3, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): COc1cc(C#N)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SJFBLVUEGQWIIO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.24, HBA 7, HBD 0, PSA 97.87, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: KNMOJBOUNVLNMG-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 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 478.58, ALogP 5.46, HBA 7, HBD 2, PSA 98.72, QED 0.24
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIKey: CLUPBYKXRIWQCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSCKMPDMAVLDAH-ADCLIZGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4cc(C)ccc4nc3O)c2=O)cc(OC)c1OC
InChIKey: JAGXAWLKMJLULX-BRJLIKDPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 493.55, ALogP 3.36, HBA 10, HBD 2, PSA 123.85, QED 0.3
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4c3)cc2)CC1
InChIKey: VDNGCTAWOOSJIU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 447.54, ALogP 4.78, HBA 5, HBD 1, PSA 76.52, QED 0.43
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccco5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: CMJNWRXMGKHYFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 496.43, ALogP 5.32, HBA 9, HBD 4, PSA 154.48, QED 0.25
Compound (SMILES): CCNC(=O)c1cc(Cc2ccccc2OC)nc(-c2cn(C)nn2)c1
InChIKey: IFBUMJLLHXVVLB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 2.23, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIKey: JHQNMEFOMQRGGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4652 nM (pChEMBL 5.329999923706055)
Descriptors: MW 381.48, ALogP 0.94, HBA 5, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): Cl.O=c1ccc2c(C(O)CNCCCc3cccc(C(F)(F)F)c3)ccc(O)c2[nH]1
InChIKey: LHFLQEPXLHAILZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.02818 nM (pChEMBL 10.550000190734863)
Descriptors: MW 406.4, ALogP 3.51, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: GMTZLHADUFDDDN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged SRC (unknown origin) using poly(Glu, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 454.56, ALogP 2.06, HBA 10, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C2CC2)C1
InChIKey: FQBSOUPYAJQRQL-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.51, ALogP 2.78, HBA 8, HBD 1, PSA 93.76, QED 0.67
Compound (SMILES): N#Cc1ccc(-n2cc(CCCCN)nn2)cc1OCCN1CCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NBIRNKOJSRLGNY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 369.43, ALogP 0.82, HBA 7, HBD 2, PSA 122.09, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCOc1cccc2ccccc12
InChIKey: UGIRPCIVVCEJFA-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.56, ALogP 8.92, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(N(C)C)nccn23)n1
InChIKey: UQBCQWAPUAUXQU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.64, HBA 7, HBD 0, PSA 59.21, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1CNC1CC12CCc1ccccc12
InChIKey: UNXZAGITEDCKMQ-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.28, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCOC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2C)cn1
InChIKey: FBIACWHNDCCCAN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.61, ALogP 5.72, HBA 8, HBD 1, PSA 102.24, QED 0.29
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2cncc(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)CC1
InChIKey: QHSNOGOBQIARBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 3517 nM (pChEMBL 5.449999809265137)
Descriptors: MW 526.64, ALogP 4.03, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(NC(=O)C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: TVXPSZIXLUPJLV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14 receptor expressed in HEK293 cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 535.53, ALogP 5.26, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): O=C(NC12CC3CC(CC1C3)C2)c1nn(-c2ccc(F)cc2F)c2c1CC1CCC2O1
InChIKey: NZCAEXQYKDXJFI-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.48, ALogP 4.24, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: BXNQLYZTLIIXAP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.52, ALogP 4.35, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C(C1CN(Cc2ccccc2)c2ccccc2O1)N1CCCCC1
InChIKey: RTCSRZIXJCIUQK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 336.44, ALogP 3.47, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)C1CCC(=O)N(C)C1
InChIKey: AFOZVZYVBHUZEY-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.57, ALogP 3.04, HBA 3, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1[N+](=O)[O-]
InChIKey: URVLRJPEQJSLAO-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 = 12735.03 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.54, ALogP 2.39, HBA 7, HBD 5, PSA 158.1, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2c(O)cc(O)cc2o1
InChIKey: XVKDTQPXJGQLFL-HNNXBMFYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 27690 nM (pChEMBL 4.559999942779541)
Descriptors: MW 366.37, ALogP 3.09, HBA 5, HBD 3, PSA 103.01, QED 0.66
Compound (SMILES): CCCNC(=O)c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1
InChIKey: ATFCRPZFVFTHCW-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.92, ALogP 4.96, HBA 5, HBD 2, PSA 79.8, QED 0.34
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: MDLOPRPXCUEGCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 413.54, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: OGZCYMKYBPJTCU-GASCZTMLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.4, ALogP 3.69, HBA 6, HBD 3, PSA 93.86, QED 0.72
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C#N)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: SNAXRBWTVTVQDN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 612.2, ALogP 6.77, HBA 7, HBD 1, PSA 91.02, QED 0.25
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KNMXBMAPPRIYDH-LQHAUIMGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): Nc1nc(-c2ccco2)cn2c1nc1ccccc12
InChIKey: QALUVXHIFJESHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cell membrane preincubated for 5 mins followed measured after 50 mins by radioligand competition binding assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 250.26, ALogP 2.72, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: ORHOFZHZKBMJDI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed in Sf21 cells using JNK1 as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.4, ALogP 4.17, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): CSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: DZNFOERODIESGK-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.6, ALogP 6.46, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QVCHABKSWSKVFX-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)
Measurement: IC50 = 0.709 nM (pChEMBL 9.149999618530273)
Descriptors: MW 559.05, ALogP 5.04, HBA 8, HBD 1, PSA 110.2, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AOJHZZQJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)CC)C1=O
InChIKey: CUBDZABXFSKITG-RDYFUVJOSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT2R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 24.44 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1008.23
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC(C2)CC1C3
InChIKey: UARYTBRGAUUZBQ-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 381.52, ALogP 4.26, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCCc3ccccc3)ncc2Cl)c1
InChIKey: BDJBQDWXWDLZTM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.84, ALogP 5.94, HBA 4, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): Nc1ccc(-c2nn(CCCCCCC(=O)NO)c3ncnc(N)c23)cn1
InChIKey: WSKBYVJBUBMTNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.42, ALogP 1.51, HBA 9, HBD 4, PSA 157.86, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: RGDBLDTYOILBDG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 654.69, ALogP 5.88, HBA 8, HBD 2, PSA 137.4, QED 0.18
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)cc2)cc1
InChIKey: SHQTYLJBMZVELU-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.61, ALogP 4.54, HBA 6, HBD 2, PSA 82.29, QED 0.54
Compound (SMILES): N#Cc1ccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIKey: GLPWOIBPISJWCH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): COC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: PICZDBVDXARDKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.44, ALogP 2.96, HBA 8, HBD 3, PSA 120.44, QED 0.55
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
InChIKey: VGLPFRXIRIXZEU-MFOYZWKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.22, ALogP 1.77, HBA 6, HBD 1, PSA 76.99, QED 0.39
Compound (SMILES): COc1cc2c(NCC3CCN(C4CCC(C(=O)NO)CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: GWLDWJBHEXGGHH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 619.81, ALogP 5.86, HBA 9, HBD 3, PSA 112.33, QED 0.13
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: APNHXXBCWCZVTA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@](C)(O)c1ccsc1
InChIKey: ZYRBSUDYHJGRMJ-HJOGWXRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.54, ALogP 5.73, HBA 4, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Fc1c(-c2cccc3c2CC2CC32)ncc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIKey: BJVAMKIXXJNRTJ-ZTWOUGIMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 544.65, ALogP 4.39, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(O)[C@H]1N[C@H](CO)C[C@H]1CCCB(O)O
InChIKey: RZRXOGAFWXBCIE-CSMHCCOUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 231.06
Compound (SMILES): O=C(NC[C@@H]1[C@H]2C[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]12)c1ccc(Cl)cc1
InChIKey: YNQNZOOVNCLJBO-DSWCUTRASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.88, ALogP 4.86, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COc1ccc(/C=C/c2coc3ccccc3c2=O)cc1OC
InChIKey: YUHMLVLAVBYTRS-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.33, ALogP 3.98, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): Cl.Nc1c2c(nc3c(Cl)cc(Cl)cc13)CCCCC2
InChIKey: WPEQYKJGCJNYKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 281.19, ALogP 4.39, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(c2cccnc2)N1
InChIKey: RWGLLJXXSHYVOK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.89, ALogP 1.9, HBA 5, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): O/N=C(/Nc1ccc(F)c(Cl)c1)c1ccc2occc2c1
InChIKey: PQSVBJHNTUONJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.71, ALogP 4.47, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1
InChIKey: GJIJCAIHXYJAQJ-DPSWKAHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.49, ALogP 3.13, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCC3)c2)c1
InChIKey: JPVVZXICAFFNMP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)[nH]c2c1
InChIKey: ULXYWOSGYPHZDE-RMMBEPAUSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galactin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 515.37, ALogP 2.68, HBA 8, HBD 5, PSA 145.13, QED 0.32
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FNNGURVIOIZXRF-LJQANCHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)cs1
InChIKey: XXPJQSSWRLLVEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.9, ALogP 4.01, HBA 7, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3ccccc3OC(F)(F)F)c2C1
InChIKey: FMXUMSJHPFBGCV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 544.98, ALogP 7.34, HBA 6, HBD 0, PSA 61.19, QED 0.27
Compound (SMILES): CC12CC3CC(C)(C1)CC(NS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1)(C3)C2
InChIKey: AYRVIZARUCAIDJ-VOTSOKGWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.53, ALogP 3.23, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: GTSKDZAJCSLLJV-WKILWMFISA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.41, ALogP 4.3, HBA 5, HBD 3, PSA 80.97, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: QYEHCYDRHZCGMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 588.47, ALogP 5.44, HBA 8, HBD 3, PSA 145.53, QED 0.23
Compound (SMILES): OB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21
InChIKey: KGZSJRMZCOFGIJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 345.08
Compound (SMILES): CN1C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: MYWJUCBOFWVIHA-SZNGFNMTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1248.51
Compound (SMILES): NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XVPBWCQTSHHMQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 533.68, ALogP 1.46, HBA 7, HBD 3, PSA 114.25, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccoc5)c4)ccnc3c2)cc1
InChIKey: PCPUDOGTYFUPFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 384.35 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.51, ALogP 5.7, HBA 6, HBD 1, PSA 85.09, QED 0.38
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of human AAK1 expressed in HEK293 cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant full length GST-tagged PDE1A (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): CN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIKey: VLCCVJKHNSXKPG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.53, ALogP 4.39, HBA 5, HBD 0, PSA 51.54, QED 0.42
Compound (SMILES): COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIKey: KUWFOILULGFGAF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 445.54, ALogP 3.73, HBA 8, HBD 0, PSA 92.54, QED 0.57
Compound (SMILES): Cn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCOCC2)cc1
InChIKey: VZALKIOCSRZNBC-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.45, ALogP 2.36, HBA 6, HBD 1, PSA 63.93, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO
InChIKey: LOPNSVKBMZZEHH-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (1 to 482 reidue) expressed in sf9 cells using ZMAL(Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 20 mins by fluorimetric method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.79, ALogP 4.01, HBA 3, HBD 2, PSA 49.33, QED 0.51