lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: UISJWYVNPLGIRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 484.94, ALogP 2.31, HBA 7, HBD 1, PSA 119.08, QED 0.66
Compound (SMILES): COc1cc(I)c(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: UIYQREMVBQNPNM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.38, ALogP 4.8, HBA 6, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5occc5c4)n3c2)cc1)N1CCOCC1
InChIKey: HMVSRLUUXHNABC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.47, ALogP 4.89, HBA 5, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCNCC5)nc4)cc23)cc1OC
InChIKey: FTVSHJTVHCOFQC-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 = 108.39 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.5, ALogP 3.72, HBA 6, HBD 2, PSA 75.3, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc(F)cc3N)cc2)CC1
InChIKey: SQQPTZCZKUQICW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 830.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 328.39, ALogP 2.41, HBA 4, HBD 2, PSA 61.6, QED 0.85
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: USZDDOBUMPPACY-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: IC50 = 22.38 nM (pChEMBL 7.650000095367432)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): CCCCN1CC(S(=O)(=O)Nc2ccc(CC)cc2)c2cccnc21
InChIKey: OOLAJPNSHGSTCD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR W1282X mutant (unknown origin) transfected in mouse FRT cells in presence of forskolin/VX-770
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.5, ALogP 3.75, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: OEPHIGZQKQVXNN-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.67, ALogP 5.27, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: PVIKVYLLQSTRCH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2-c2ccccc2)C1)c1c[nH]nn1
InChIKey: WMSBVXZOWAWWPP-SEWFUGIKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 913.93, ALogP 4.18, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: AICFZQPLVSSSFU-QESAQDPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.59, ALogP 2.55, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CCCCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: JUEIFHACXBHLBJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 318.47, ALogP 2.25, HBA 4, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3oc(C4CCCCC4)nc23)cc1Cl
InChIKey: WJFYZJUDEVMJTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.32, ALogP 7.47, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)c2cc(OCC)ccc2n1
InChIKey: NHSYBLNUXNFULS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.42, ALogP 2.95, HBA 7, HBD 0, PSA 78.38, QED 0.31
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: POSZZZFFLNLQCL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.56, ALogP 4.98, HBA 6, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(OCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: PFXLFCNIINIUHQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.06, ALogP 7.42, HBA 7, HBD 1, PSA 88.69, QED 0.24
Compound (SMILES): Cl.FCCNc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: CKVTUNKDKVNCGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 33.16 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.2, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)nc(OC)c1
InChIKey: MHUFSUBFZRJIHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 10.67 nM (pChEMBL 7.96999979019165)
Descriptors: MW 504.58, ALogP 3.09, HBA 12, HBD 2, PSA 123.34, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCCCCCC.N
InChIKey: HLUDYEDPXNSPGO-XWIRJDCTSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Binding affinity to cPLA2-alpha using POPC as substrate assessed as equlibrium dissociation constant by SPR analysis (Rvb = 47 +/- 30 10^-8M)
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 619.91, ALogP 9.9, HBA 4, HBD 4, PSA 116.09, QED 0.04
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: NFYSHFWLDDXPKM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.51, ALogP 4.11, HBA 6, HBD 0, PSA 83.95, QED 0.4
Compound (SMILES): CSc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: VTMRHGUPNPYOJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.3, ALogP 5.93, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): CN1CCN(CC(=O)NCC2(Cc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: UBUNXJOALYPHGC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.69, ALogP 4.03, HBA 4, HBD 1, PSA 38.82, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIKey: NNMHBDJBLNKPDT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 348.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 515.64, ALogP 4.36, HBA 7, HBD 2, PSA 122.79, QED 0.35
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ccc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: NEFFFNZQJIYJPO-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.48, ALogP 0.86, HBA 9, HBD 4, PSA 152.78, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OC(F)(F)O2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: XUSWOQFOODPFHZ-XXGJMCRQSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 662.67, ALogP 0.86, HBA 10, HBD 5, PSA 209.9, QED 0.19
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIKey: SRZTYCDVHBJGCJ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 570.6, ALogP 4.85, HBA 8, HBD 3, PSA 118.13, QED 0.24
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: CBBGDICATMCIDB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 678.79, ALogP 7.14, HBA 8, HBD 2, PSA 108.92, QED 0.16
Compound (SMILES): FCCNc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: RAZXEXKFOYEPMW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 36.69 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.2, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: GJIXUYYGNRUYHR-XNFXDJCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 1166.4
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)C4CCOCC4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: PKVUKOYFAIHUHI-ZHZULCJRSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.55, ALogP 3.85, HBA 5, HBD 2, PSA 96.55, QED 0.56
Compound (SMILES): Cl.N#Cc1ccc(-c2nnn(Cc3cccc(CNC(=O)CN)c3)n2)cc1
InChIKey: IVRHUYKHUGZJRG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.38, ALogP 0.83, HBA 7, HBD 2, PSA 122.51, QED 0.68
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(F)cc1
InChIKey: DQYCUUOPVODXPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.39, ALogP 3.81, HBA 6, HBD 2, PSA 84.23, QED 0.41
Compound (SMILES): CC(C)n1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: YQISECAUVKBUIL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.8, ALogP 3.97, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): CNCCN(C)Cc1ccccc1O[C@H]1CCCC[C@H]1C.Cl.Cl
InChIKey: BBVIKBJAKLDVFX-CKDKJTBNSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.45, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](CC(C)C)C(N)=O)C1=O
InChIKey: IUXBOAABFPOSGQ-JGLGAHODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 980.27, ALogP 2.32, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): O=C1Nc2cccc(NC(=O)c3ccncc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: FQNVIWGHYYOMSY-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 381.4, ALogP 3.7, HBA 4, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/CCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: JHZTXGOCJWOSGQ-GZTJUZNOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 511.76, ALogP 9.24, HBA 4, HBD 3, PSA 79.62, QED 0.13
Compound (SMILES): CN1CCN(c2ccc(C(=O)NNCC3CCCC3)cc2)CC1
InChIKey: AABLXNQNALWNDW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 316.45, ALogP 1.86, HBA 4, HBD 2, PSA 47.61, QED 0.81
Compound (SMILES): Cc1cc(-c2nccn2Cc2ncccn2)cn(C)c1=O
InChIKey: OVFMDDLDADYHAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 1.4, HBA 6, HBD 0, PSA 65.6, QED 0.73
Compound (SMILES): CC(C)NCc1ccc(-c2[nH]c3cccc4c3c2C=NNC4=O)cc1
InChIKey: CDDMAJJEUDLCTJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.41, ALogP 3.41, HBA 3, HBD 3, PSA 69.28, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5[nH]ccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: YGEWKUHRRFHCPK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.49, ALogP 4.62, HBA 4, HBD 1, PSA 62.63, QED 0.46
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cc[nH]n3)cnc3[nH]ccc23)CC1
InChIKey: MPXOXBLMHVCHQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PLIABUIGCUQHPJ-WGDHNJGHSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.72, ALogP 0.41, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: HHDHCTMABDJIAY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.63, ALogP 6.51, HBA 6, HBD 4, PSA 109.14, QED 0.17
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BIFMDHUVYGGFCU-GHOSXJJBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 646.63, ALogP 2.23, HBA 11, HBD 4, PSA 174.9, QED 0.09
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCCC4)cc3)nn2)cc1F
InChIKey: CQOQIZYRJZHNKG-MGBOEYOKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 18.65 nM (pChEMBL 7.730000019073486)
Descriptors: MW 395.46, ALogP 3.79, HBA 5, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): C#CCCCNC[C@H](O)COc1ccccc1CC=C
InChIKey: MFMPLFSKHJHREU-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation analysis
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 273.38, ALogP 2.16, HBA 3, HBD 2, PSA 41.49, QED 0.39
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5ccc(OC)cc5oc4=O)cs3)c(=O)oc12
InChIKey: CABSZTHBCGIJHC-CCVNUDIWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 503.54, ALogP 5.27, HBA 10, HBD 1, PSA 116.16, QED 0.18
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc2oc3ccccc3c12
InChIKey: WPSXNXIWEUSCHP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Competitive inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.18, ALogP 3.81, HBA 2, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(COCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: BDWGJXBHMPCANL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 580.51, ALogP 7.39, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): C=CC(=O)N1CC[C@]12C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: IDTDZMWNYMXUDY-RYECUYIGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.61, ALogP 5.28, HBA 8, HBD 0, PSA 90.96, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XMIXCGBPZNUDIF-VRACNRBSSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1879.13
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccncc2)n1)C(=O)NCc1ccccc1
InChIKey: CWLQVFRMYVBVQR-VWLOTQADSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 568.08, ALogP 4.78, HBA 5, HBD 5, PSA 135.65, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cc2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SYSHFNAPMVBRGB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 841, ALogP 9.03, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): Cc1cc(-c2nn([C@@H]3CCCN(C(=O)[C@H](C)Cl)C3)c3ncnc(C)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIKey: ALSMWKJTQFPHTI-GHTZIAJQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.06, ALogP 5.58, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccn2)cc1
InChIKey: UNFDJHFGKZUZCU-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(O)c2)n1
InChIKey: KCTPHIOYWMANBF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Mus musculus
UniProt: Q9D659
Assay: Binding affinity to mouse VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 290.32, ALogP 1.02, HBA 7, HBD 4, PSA 99.53, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC[C@]1(O)C[C@H](CC(=O)[O-])C[N+](C)(C)C1
InChIKey: YADSEVYQFYJUIK-UPVQGACJSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Binding affinity to rat liver mitochondria CPT1 assessed as inhibition constant incubated for 3 to 6 mins by Liquid scintillation counting method
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.64, ALogP 4.44, HBA 3, HBD 1, PSA 60.36, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(N[C@@H]4CCNC4)c3n2)cn1
InChIKey: JAJSIWPSPROYAQ-GFCCVEGCSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4Kbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 3.48, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): Cc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1ccccc1
InChIKey: ZFBSIHRLEZLPOG-SDNWHVSQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.4, ALogP 5.06, HBA 4, HBD 0, PSA 60.17, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(CC2CCCCC2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: JRWNLCLWYXHXBT-BVDVTYOLSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 588.72, ALogP 0.77, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C(=O)CCC3)cc1
InChIKey: ZDXQXBYRSSKFPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.38, ALogP 3.33, HBA 4, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: BMFNHABDCVOAHO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.48, ALogP 2.74, HBA 7, HBD 3, PSA 104.96, QED 0.57
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CC4C3)cc21
InChIKey: UFWFRIFXHMKCFZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 581.59, ALogP 6.74, HBA 7, HBD 1, PSA 89.96, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JHBMFEYJXZTCEA-FXIKPESISA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1780.05
Compound (SMILES): Nc1cccc(C(=O)Nc2cccc(NC(=O)CO)c2)c1
InChIKey: ZUYJLZNGQZIENF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.45, HBA 4, HBD 4, PSA 104.45, QED 0.64
Compound (SMILES): O=C(O)c1cc2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc2s1
InChIKey: LSYBJDLZMFIXCJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 583.54, ALogP 8.4, HBA 6, HBD 1, PSA 75.8, QED 0.24
Compound (SMILES): Cc1cc(-c2nc(C(=O)O)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: JBZUEANEUIRTBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.35, ALogP 2.3, HBA 5, HBD 1, PSA 77.12, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)c(C)c3)c3c(N)ncnc32)C1
InChIKey: UYXYRAKKUCLNAF-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 495.55, ALogP 3.57, HBA 10, HBD 1, PSA 129.35, QED 0.37
Compound (SMILES): C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: SQTAVUCHOVVOFD-PTDIAZOFSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at Strongyloides stercoralis DAF-12 LBD transfected in CHO cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.63, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)C2CC2)CC1
InChIKey: KZRBNNOHNRRRBN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 465.58, ALogP 3.15, HBA 7, HBD 2, PSA 122.79, QED 0.45
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1
InChIKey: GNZBSFZSEVABTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.46, ALogP 3.77, HBA 5, HBD 1, PSA 48.83, QED 0.8
Compound (SMILES): COc1ccc(CN2CCC(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)CC2)cc1OC
InChIKey: KURXOCCGNUNSIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 677.75, ALogP 6.71, HBA 9, HBD 2, PSA 128.57, QED 0.16
Compound (SMILES): Nc1nc2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
InChIKey: KFPSHECGQIXYEL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.37, ALogP 1.66, HBA 7, HBD 4, PSA 169.32, QED 0.39
Compound (SMILES): COCc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: YYSRLCAYZIFUDC-RWYGWLOXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 864.04, ALogP 7.95, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@H](O)CNC)CC1
InChIKey: MOPCOJLFDMFKCS-OAQYLSRUSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.61, ALogP 3.08, HBA 6, HBD 2, PSA 63.19, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccc(Cl)c(Cl)c3)c2)cc1O
InChIKey: XCYJOCADISKZJA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 375.21, ALogP 5.2, HBA 4, HBD 3, PSA 82.45, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)c1ccc(N(C)C)cc1
InChIKey: LHLVOYSHFAXCES-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human Flag-tagged HDAC8 expressed in HEK293T cells by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.66, ALogP 6.47, HBA 3, HBD 2, PSA 44.37, QED 0.22
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: OSPVLGGLXZVWMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: ZRIDICSQDPQVEH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): Cn1cnc(-c2cccc(C(N)=O)c2)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: CUALDSZSVUZWJN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.36, ALogP 2.18, HBA 5, HBD 2, PSA 99.24, QED 0.76
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3-c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: RBFKRQHNIKFHRC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 848.98, ALogP 9.9, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3cccc(C#CCCCCCCCCNC(=O)OC(C)(C)C)c3)nc3ccccc3c2[nH]1
InChIKey: VQPZADYRXGIIKQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 609.86, ALogP 10.15, HBA 5, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): Cc1nc(NC(=O)c2sc3cc(F)ccc3c2Cl)c(C)c(C)c1O
InChIKey: ALFPTVYCOSMDFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.83, ALogP 4.97, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: QSCNEPJIZHYDFO-NTCAYCPXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.55, ALogP 5.66, HBA 5, HBD 3, PSA 80.04, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIKey: IZKFAPNFNHHLHL-HNNXBMFYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in CHO cells assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.35, ALogP 3.44, HBA 4, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LGVKBNNYDKZNJV-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 641.65, ALogP 1.32, HBA 11, HBD 5, PSA 194.77, QED 0.1
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3o2)cc1
InChIKey: VPVUXXFIUQSMGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 352.39, ALogP 2.4, HBA 5, HBD 3, PSA 96.26, QED 0.45
Compound (SMILES): CC(=O)N1CCC(C)(C)[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ADCWPWCKSZZVFN-ZKGSSEMHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 520.63, ALogP 1.48, HBA 5, HBD 3, PSA 133.04, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: CVHOFKDUBKHCEG-OJVAIYOMSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR1 expressed in CHO cell membrane incubated for 1 hr by Topcount counting method
Measurement: Ki = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 955.21, ALogP 3.76, HBA 9, HBD 6, PSA 220.5, QED 0.08
Compound (SMILES): CCCS(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: WBCULXOYRRYFJC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 467.6, ALogP 3.4, HBA 7, HBD 2, PSA 122.79, QED 0.43
Compound (SMILES): C=CS(=O)(=O)NCCn1cc(-c2ncnc3cc(OC)c(OC)cc23)c(-c2cccc(OC)c2)n1
InChIKey: CNIYGLSAPQPUEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.56, ALogP 3.25, HBA 9, HBD 1, PSA 117.46, QED 0.36
Compound (SMILES): CCn1cc2c(Cl)c(-c3c[nH]c4cc(CN5CCNCC5)c(C)nc34)ccc2n1
InChIKey: JXJIDFCLJHWNQX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human HCC827 cells harboring EGFR del 746 to 750 mutant assessed as inhibition of ERK phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.94, ALogP 3.97, HBA 5, HBD 2, PSA 61.77, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2c[nH]nn2)C1)c1c[nH]nn1
InChIKey: WWZVPBNDHMCDEG-HRUHZFIUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 837.83, ALogP 1.64, HBA 14, HBD 9, PSA 299, QED 0.05
Compound (SMILES): Cl.Cl.NCC(=O)NCCCCCCn1nnc(-c2cccnc2)n1
InChIKey: GFSPKPMSNLOALV-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 0.37, HBA 7, HBD 2, PSA 111.61, QED 0.65