lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: KNCWYCRHGWGBLW-HWKANZROSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in HEK293 cells using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cn1
InChIKey: OEFRWDUOIDAHSO-WWPLQOFTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 762.71, ALogP 2.02, HBA 12, HBD 6, PSA 179.16, QED 0.14
Compound (SMILES): Clc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIKey: WYPNUYGGXHXTBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H]2CCOC2=O)CC1
InChIKey: GDQTYFYNHJDRBD-SKPFHBQLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.57, ALogP 4.86, HBA 8, HBD 2, PSA 104.29, QED 0.38
Compound (SMILES): CN(CCO)c1nc(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)cc12
InChIKey: IJCZZZUGGVWJSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 513.65, ALogP 3.87, HBA 10, HBD 3, PSA 105.57, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3[nH]c4ccccc4c3c2)cc1
InChIKey: YHOAWKRLHUZMLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 392.48, ALogP 4.04, HBA 3, HBD 2, PSA 79.03, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3ccccc23)CC1
InChIKey: KZQXVYNECFEVMF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 520.51, ALogP 5.62, HBA 4, HBD 2, PSA 85.77, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1OC
InChIKey: LPJODCPOHZMQAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.84, ALogP 5.42, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: RCOOUPCIIFDFER-GIICLEHTSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cells incubated for 6 to 8 hrs by fluorescence microscopy relative to untreated control
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1
InChIKey: QMTXHVQZKUWGBF-UHFFFAOYSA-N
Target: Amyloid beta-binding alcohol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q2L8D9
Assay: Inhibition of ABAD (unknown origin) by cell based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.48, ALogP 3.48, HBA 5, HBD 1, PSA 66.81, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)c1
InChIKey: PYKPHKUGZMULMO-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 728.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.89, ALogP 2.2, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2cnc3ccccc3c2)c1.[Na+]
InChIKey: SCPQMKAMLUPKEK-UHFFFAOYSA-M
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)Cc4ccccc4)cc3)ccc2n1
InChIKey: MSTXQGIZXLHRTL-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.52, ALogP 3.31, HBA 6, HBD 4, PSA 118.95, QED 0.34
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: YWVNBTJFBFZDCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 523.69, ALogP 5.43, HBA 9, HBD 2, PSA 85.34, QED 0.33
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIKey: RFFRTZXGUDBJNN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S3 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.43, ALogP 6.22, HBA 4, HBD 1, PSA 33.09, QED 0.36
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1
InChIKey: WCTOQHZQAPZILK-FLIBITNWSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 2.37, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N2CCCCCC2)nc1N
InChIKey: DJXOPWDCWQNTGK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.43, ALogP 2.75, HBA 6, HBD 4, PSA 134.01, QED 0.44
Compound (SMILES): CCC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: PVKYTTHZBVOPMK-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.38, ALogP 3.68, HBA 5, HBD 2, PSA 107.44, QED 0.61
Compound (SMILES): CC(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIKey: DRZKTLWCGNUXSJ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 638.76, ALogP 5.17, HBA 9, HBD 1, PSA 93.32, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: XHLBOWNGFFGZED-DEDYPNTBSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.4, ALogP 3.84, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1N(C)C(=O)CNC(=O)Cc1c(C)[nH]c2cccnc12
InChIKey: DHWSXZBDHMOZNJ-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.51, ALogP 3, HBA 5, HBD 2, PSA 95.91, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)C(C(=O)OC1CCCC1)C2
InChIKey: VIBPNLDRRSBBJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.57, ALogP 5.97, HBA 6, HBD 0, PSA 74.3, QED 0.4
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)[C@@H](C)CC
InChIKey: LQALFWJGSULNGH-RRSVMODZSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum trypanothione reductase using T[S]2 as substrate preincubated for 5 mins followed by substrate and NADPH addition measured for 1 hr
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1502.91
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Br)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: NJJVXEXERSQKAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.35, ALogP 3.72, HBA 6, HBD 1, PSA 82.91, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)cc1
InChIKey: KZIBRANFIUFCCY-NSHDSACASA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): CCN1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
InChIKey: STTQFEWOOMJOTH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 352.49, ALogP 2.3, HBA 6, HBD 0, PSA 48.39, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3C3CCC(=O)N(O)C3=O)cc2)cc1
InChIKey: MYWFFXDRJYVELL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.5, ALogP 5.14, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): C[C@H](Oc1cccc2c1B(O)OC2)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: HCMPITUGBAHITK-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(Oc4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: SUIKSXIBGPASQE-WSXNHISWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.279 nM (pChEMBL 9.550000190734863)
Descriptors: MW 924.12, ALogP 9.4, HBA 10, HBD 4, PSA 187.11, QED 0.09
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1ccc(OC(F)(F)F)cc1
InChIKey: YVPSXVOZTUQRLD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 325.25, ALogP 2.06, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CC(C)[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=S
InChIKey: IIYOCBNZOLLZCM-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.86, ALogP 5.09, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cnc4ccccc4c3)n2)cc1
InChIKey: FMRJSVTXIWPRJZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.45, ALogP 4.14, HBA 7, HBD 1, PSA 94.82, QED 0.46
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(F)cc3)[C@@H]1CC2
InChIKey: FAUACRDKXDRZHZ-BEFHDJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccccc1
InChIKey: IELYJBZATKSZGJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.43, ALogP 5.51, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KCAJLBOTWHGKDA-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.47, ALogP 5.07, HBA 7, HBD 2, PSA 104.29, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)[C@H]1CC[C@H](CN)CC1)c1nc-2c[nH]1
InChIKey: OGKRKVXQVFXGBU-BXWFABGCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a incubated for 60 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 482.59, ALogP 3.69, HBA 6, HBD 5, PSA 151.23, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\O)CN(CC(=O)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: XRDZLZNIVAVDHX-OAHLLOKOSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.9, ALogP 2.06, HBA 6, HBD 4, PSA 140.56, QED 0.36
Compound (SMILES): Nc1cc(N2CCN(CCCCCOc3ccc(-c4ccc(Cl)cc4)cc3)S2(=O)=O)ccn1
InChIKey: ZSMJSYLPPIPRCB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.03, ALogP 4.6, HBA 5, HBD 1, PSA 88.76, QED 0.45
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)n4ccnc4c3)cc(C(C)C)c12
InChIKey: UATKQFKLWHYELS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.89, ALogP 3.85, HBA 7, HBD 3, PSA 101.17, QED 0.35
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIKey: CEWPNYVVNKGXKD-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 395.47, ALogP 1.77, HBA 9, HBD 2, PSA 105.79, QED 0.61
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(Cl)cc23)CC1
InChIKey: ROVLJQANKWYHAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 528.06, ALogP 4.64, HBA 5, HBD 0, PSA 80.54, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: DZMXUWOARSMKPY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 516.41, ALogP 4.25, HBA 5, HBD 3, PSA 125.4, QED 0.47
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NHMAKMLWAUSTMS-WVYXNTRSSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 586.76, ALogP 6.27, HBA 8, HBD 2, PSA 105.29, QED 0.24
Compound (SMILES): COc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C=C(CF)OC(N)=N2)c1
InChIKey: BFVXGVDFXLOOLI-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.38, ALogP 2.77, HBA 7, HBD 2, PSA 122.62, QED 0.78
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIKey: NNQCCWMIYYFHCD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 354.89, ALogP 3.76, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1
InChIKey: RPDQYBNAJDAGIK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 456.55, ALogP 3.75, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): Cn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: AUZNUIVUPNMYCL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.39, ALogP 1.97, HBA 8, HBD 2, PSA 96.78, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2oc3nccc(NCc4ccc(Cl)cc4)c3c2c1
InChIKey: KYWJVKSSGWBSTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.77, ALogP 5.15, HBA 5, HBD 1, PSA 81.2, QED 0.4
Compound (SMILES): CCCCCOc1cc(Cl)c2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: KVNBTSKZZXLKBL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 353.8, ALogP 4.11, HBA 3, HBD 3, PSA 99.62, QED 0.59
Compound (SMILES): Cl.O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2C(c3ccc(F)cc3)=CCC[C@H]2N2CCC2)cc1F
InChIKey: LEMHVQCRXRUVBM-JENXBZAWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 552.07, ALogP 5.82, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CCCCN1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl.Cl
InChIKey: ZBTQEPLVZKNEFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.56, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccc(I)cc3)ccc21
InChIKey: PYJINMPCFFAKJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 587.43, ALogP 4.62, HBA 4, HBD 2, PSA 70.67, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-n2cc(-c3ccc(OC)cc3)nn2)cc1
InChIKey: HAKVAEFUIDDVAN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 400.44, ALogP 4.2, HBA 6, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): CCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: UARGANIVTOVJSM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.61, ALogP 4.46, HBA 6, HBD 1, PSA 81.06, QED 0.53
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: QYOBBRSIUQCSCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 424.45, ALogP 3.64, HBA 4, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): C#CCN(C)CCOc1ccc2ccc(=O)oc2c1
InChIKey: VDHYBYFOKUDNIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 69870 nM (pChEMBL 4.159999847412109)
Descriptors: MW 257.29, ALogP 1.74, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): CC(C)(c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1)S(C)(=O)=O
InChIKey: ADBWZFPSFJYVPT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.47, ALogP 2.26, HBA 8, HBD 1, PSA 111.3, QED 0.76
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1
InChIKey: BZWCTAHNQXJHAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): N#Cc1cccc(CN(CC(=O)NO)Cc2cccc(C#N)c2)c1
InChIKey: OVSDYVNNYABUQT-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of meprin alpha (unknown origin)
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 320.35, ALogP 1.94, HBA 5, HBD 2, PSA 100.15, QED 0.63
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(C(=O)N2CCCC2)c1)n1cnc2c(N)ncnc21
InChIKey: ZNDHUKHURFHEER-WMLDXEAASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 394.48, ALogP 2.2, HBA 7, HBD 2, PSA 110.16, QED 0.66
Compound (SMILES): O=c1c2nccn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1
InChIKey: UZAPAHIWOLYIFO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.33, ALogP 3.19, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: DUXJURNTMMHJSM-BBDMXXJHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 494.09, ALogP 6.6, HBA 7, HBD 3, PSA 93.68, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3
InChIKey: VELKUFJRZQSDQI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 323.32, ALogP 2.91, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCCCN3S(C)(=O)=O
InChIKey: IMYUHINYNGDKOC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.53, ALogP 4.48, HBA 4, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)ccc2F)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: NWMKEBXMNGDVMF-DLLPINGYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCN(C)CC1
InChIKey: CVJDYZNCQRBDOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 478.64, ALogP 5.04, HBA 7, HBD 1, PSA 63, QED 0.51
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IBLQOGVYDDVFTB-LTKIRMHGSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 664.75, ALogP -2.84, HBA 15, HBD 9, PSA 260.61, QED 0.11
Compound (SMILES): O=C1CCC2=C1C(c1cc3ccccc3n1Cc1ccccc1)C1=C(CCC1=O)O2
InChIKey: AXWZGHVAYRCPHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 51190 nM (pChEMBL 4.289999961853027)
Descriptors: MW 395.46, ALogP 5.04, HBA 4, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccc3)=CC[C@@H]12
InChIKey: WLRUCVIZFKNFOO-ABVATSDPSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 >= 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 348.53, ALogP 6, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(S(=O)(=O)c5cccs5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: IRFPOMPYBFBVJF-PTRVROEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 567.68, ALogP 2.85, HBA 7, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Cn3ccc4ccccc43)cn2)cc1
InChIKey: RJHKTCHUVLLSLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 330.39, ALogP 3.77, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(C)c2=O)c1
InChIKey: STAVPWADWLEVHH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of Histone H4 peptide (1-21) K5/8/12/16Ac-Biotin from recombinant human N-terminal His-tagged CBP bromodomain expressed in Escherichia coli by Alphascreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.49, ALogP 5.07, HBA 7, HBD 1, PSA 103.68, QED 0.39
Compound (SMILES): CC(C(=O)c1ccc(NCc2ccccc2)cc1)c1ccccc1F
InChIKey: LXNVPVUPIABPBB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 333.41, ALogP 5.42, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@@]3(CC2)CC(C)(C)CO3)cc1
InChIKey: ZYYQMCMTZDFTLT-IHRKKFBRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.59, ALogP 5.7, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): O=C(CCCCCc1ccccc1)N1CCOC1=O
InChIKey: OXZXDYAGMMUIBN-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat acid ceramidase expressed in HEK293 cells using N-lauroylceramide as substrate after 30 mins by LC-MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 261.32, ALogP 2.77, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CCC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ncc(Nc3ccc4ccccc4c3)cc2C)cn(C(C)C)c1=O
InChIKey: MWLROQMXWOUTSX-VOOGVVTKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 614.66, ALogP 3.14, HBA 11, HBD 4, PSA 173.65, QED 0.21
Compound (SMILES): Cc1cccc2nc(-c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)c(NC3CCCCC3)n12
InChIKey: JOLPXSKHAOPNGG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 508.62, ALogP 6.12, HBA 6, HBD 1, PSA 75.94, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MUYSUNAYXFRSCD-ZGQNLQJXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 827.08, ALogP 1.76, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): Cl.Nc1ccc(OCc2ccccc2F)cc1
InChIKey: WMDZKSGXNSTUSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.24, ALogP 2.99, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]431
InChIKey: KGZLDZUYPRWTIZ-CTHSIIOSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 558.66, ALogP 4.18, HBA 6, HBD 0, PSA 89.29, QED 0.33
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cnc(C5CC5)cn4)C3)ccc2n1
InChIKey: SIQWIQBAKURYBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.46, ALogP 3.14, HBA 5, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: SYOXVCZFGRBDJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 430.9, ALogP 3.61, HBA 6, HBD 1, PSA 82.91, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)c2)c1
InChIKey: KOFNITGIVOUJDS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cell homogenate assessed as decrease in [ethanolamine-1-3H]AEA levels preincubated for 30 mins followed by AEA addition measured after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 6.33, HBA 3, HBD 3, PSA 56.4, QED 0.46
Compound (SMILES): CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: AUIRGOWAROZXCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)/C=C\CCCOc1ccccc1
InChIKey: QJWJOWYBUFPMFV-WFEQAXAMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.64, ALogP 6.15, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: RXNMLYOYTPHYJJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.54, ALogP 3.9, HBA 5, HBD 0, PSA 72.91, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(C#N)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: CTLBSSWLVZIRCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 473.62, ALogP 5.05, HBA 7, HBD 1, PSA 77.56, QED 0.46
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2cccc(CO)c2)CC1C1CC1
InChIKey: KAKSSILDGRSYCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): O=C(CCc1cc(Cl)c(CN2CCC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: HIIAUXJGSHQVAZ-XRXSYTHDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 665.62, ALogP 1.46, HBA 9, HBD 6, PSA 157.04, QED 0.19
Compound (SMILES): N#Cc1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C1CC1
InChIKey: PZZZRQOJGNDQJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 548.58, ALogP 4.69, HBA 10, HBD 3, PSA 147.67, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(OC(=O)C(C)c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIKey: XUBYSXSJWYFBBX-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 498.51, ALogP 5.5, HBA 5, HBD 2, PSA 89.01, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: RLEKQEXZHYRQNS-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 579.75, ALogP 6.44, HBA 7, HBD 2, PSA 98.26, QED 0.15
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(F)c4F)ccc3o2)cn1
InChIKey: DYWDDZVJIZPXJJ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.39, ALogP 4.58, HBA 6, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): CCCn1cc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)C(C)(F)F)ccc32)ccc1=O
InChIKey: UXDVXFZEKZMSQX-BVZFJXPGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 494.54, ALogP 4.88, HBA 6, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C)c1
InChIKey: XPGHUQRNIHKTGE-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTHR1 expressed in HKRKB7 cells assessed as accumulation of intracellular cAMP after 20 mins by enzyme immunoassay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.63, ALogP 2.77, HBA 5, HBD 2, PSA 107.94, QED 0.66
Compound (SMILES): N#Cc1cccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)c1
InChIKey: RAYLQRKSBHRPOJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.49, ALogP 2.55, HBA 9, HBD 2, PSA 126.23, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1ccccc1F
InChIKey: IOYBXOWARYWTAJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 240.24, ALogP 2.9, HBA 2, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1F)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: KTGRBNDUSNDAMR-HNLKLKQNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09