lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccoc2)c1
InChIKey: DFSWSCMOHSXENG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.49, ALogP 5.46, HBA 3, HBD 1, PSA 35.41, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1CC(c2cccs2)=NO1
InChIKey: YPMBTZWFMDTVIO-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 348.41, ALogP 2.09, HBA 6, HBD 0, PSA 76.04, QED 0.85
Compound (SMILES): COC1CC(c2onc(C(=O)Nc3c(C)n(C)n(C4CCCC4)c3=O)c2C)OC(C(C)(C)C)C1
InChIKey: KSZVBBHHFULCRZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.6, ALogP 4.44, HBA 8, HBD 1, PSA 100.52, QED 0.69
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCCC(=O)O)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: DDTXFTBWIRQSPI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.59, ALogP 5.03, HBA 6, HBD 1, PSA 98.19, QED 0.34
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(C(=O)OC)ccc1O2
InChIKey: XNCWGPURMCHMLK-FQEVSTJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 492.53, ALogP 3.59, HBA 7, HBD 2, PSA 122.85, QED 0.53
Compound (SMILES): COc1ccc(-n2c(C3CC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: PRFZCIACRKBTKN-FPTDNZKUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.9, ALogP 4.12, HBA 6, HBD 0, PSA 56.07, QED 0.62
Compound (SMILES): O=C(NCc1ccncc1)C1CCN(Cc2ccccc2)CC1
InChIKey: ANCRPVACYRHFMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 2.61, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1cccnc1C(O)(c1ccccc1)c1nc2ccc(C(=O)NC[C@@H](C)O)cc2n1C
InChIKey: MKVZPZNXIFBLDD-SMFUYQKNSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.51, ALogP 2.67, HBA 6, HBD 3, PSA 100.27, QED 0.44
Compound (SMILES): CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IBZCGBZJAJJSFF-UDGSPASGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 915.1, ALogP 8.37, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): Clc1cccc(-c2cc(CNc3cccnc3)cc3c2OCC3)c1
InChIKey: MGVARZGXPCNAES-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 336.82, ALogP 4.95, HBA 3, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccccc3OCC#C)nc(-c3ccccc3)n2)cc1
InChIKey: AAYRLSBHIQVGME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 22020 nM (pChEMBL 4.659999847412109)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(C5CCCCC5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: CMAXWGUPESWTSJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 694.81, ALogP 6.66, HBA 10, HBD 1, PSA 111.05, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1C(F)(F)F
InChIKey: HWQOJWKUVLLWDZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.34, ALogP 4.7, HBA 4, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)sc1Cl
InChIKey: HYVKAOIMDIOMER-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 448.9 nM (pChEMBL 6.349999904632568)
Descriptors: MW 469.83, ALogP 4.98, HBA 5, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)NNC(=O)c1ccccc1
InChIKey: RSRKRSLSUMMJHQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 72650 nM (pChEMBL 4.139999866485596)
Descriptors: MW 323.4, ALogP 1.9, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): C=Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: VVKQNFVXFMIAAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 291.31, ALogP 3.69, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WMQJOHBGCYPSRF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.36, ALogP 0.23, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(-c4ccoc4)nn23)c1
InChIKey: KHFSJCNMXOIRDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 303.32, ALogP 3.86, HBA 5, HBD 0, PSA 60.4, QED 0.54
Compound (SMILES): O=C(O)c1cc(Cl)c(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(Cl)c1
InChIKey: CJSJFCDVFMPJJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.15, ALogP 7.17, HBA 3, HBD 1, PSA 59.3, QED 0.32
Compound (SMILES): Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
InChIKey: YPIQMHCQPHVWIF-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.52, ALogP -0.29, HBA 12, HBD 4, PSA 188.7, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CFEPMZMIVXUYTF-FKNKHIKMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 948.05, ALogP -2.53, HBA 13, HBD 14, PSA 403.26, QED 0.02
Compound (SMILES): O=C(O)c1cc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: NHJATKFKIMOONW-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 551.04, ALogP 6.74, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): OCc1cccc(-c2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: OHLZQWMTGJMXNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 9819 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.79, ALogP 4.21, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): CCCn1c(=O)[nH]c2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: LFYWPMJWZMLUDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.77, ALogP 4.06, HBA 4, HBD 1, PSA 70.81, QED 0.79
Compound (SMILES): COc1cc2nc(C(N)CC(C)C)nc(C#N)c2cc1-c1cnco1
InChIKey: BJGMRGWCOBKGME-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of thrombin-recognition site-fused GST-tagged human AAK1 expressed in bacterial expression system using 5-FAM-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate after 3 hrs in presence of ATP by fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.38, ALogP 3.21, HBA 7, HBD 1, PSA 110.85, QED 0.76
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: SOTVBIKTRMBOLN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 476.06, ALogP 6.43, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(Cl)cc5)c4)sc3C(=O)O)cc2)CC1
InChIKey: SYUCZRGVEVISNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 548.07, ALogP 5.91, HBA 7, HBD 3, PSA 97.8, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: CZNKNNRUTDEQQO-AZUAARDMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3285 nM (pChEMBL 5.480000019073486)
Descriptors: MW 447.94, ALogP 2.7, HBA 4, HBD 1, PSA 100.78, QED 0.78
Compound (SMILES): CN(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: GZYHDJBKGWMXTO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.48, ALogP 3.23, HBA 4, HBD 3, PSA 107.19, QED 0.61
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3ccc(N4CCNCC4)cc3)ccc2Cl)co1
InChIKey: BCKZSIWJRQWFAX-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 397.87, ALogP 3.24, HBA 6, HBD 3, PSA 96.42, QED 0.63
Compound (SMILES): Nc1ncccc1C(=O)Nc1ccncc1
InChIKey: MOSJLIPBRILAKM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 214.23, ALogP 1.31, HBA 4, HBD 2, PSA 80.9, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YQJJUTVCNLXQLT-YYBFTFGZSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1829.25
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2
InChIKey: GZWFWMDJUPEGQW-JCGIZDLHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 526.52, ALogP 3.98, HBA 7, HBD 2, PSA 113.1, QED 0.48
Compound (SMILES): C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OANFNBCSQAJHPK-RZSKSGGJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.31, ALogP 2.83, HBA 6, HBD 3, PSA 79.15, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC[C@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12
InChIKey: OVZFGDLRGZEYKG-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.25
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12
InChIKey: KHOSFSGTKQFGDP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.45, ALogP 4.24, HBA 4, HBD 2, PSA 80.9, QED 0.67
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C(C)CN(C(C)C)C2
InChIKey: NELDMGQUSGZZIN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.55, ALogP 4.71, HBA 6, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCO3)cc(OC)n1
InChIKey: IAYUABFKFAYITQ-GRKNLSHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.62, ALogP 4.23, HBA 10, HBD 1, PSA 119.19, QED 0.3
Compound (SMILES): CCCOc1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIKey: XOOKIZSOYFKJNE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.5, ALogP 4.17, HBA 6, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NC2CCCc3ccccc32)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: FZEXMWUYQQQORV-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.99, ALogP 6.99, HBA 4, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): NC(=O)C1CCN(Cc2ccc3c(-c4cccc(C(N)=S)c4)cn(CCCC(F)(F)F)c3c2)CC1
InChIKey: IYHHWYQFLYQSCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.61, ALogP 4.98, HBA 4, HBD 2, PSA 77.28, QED 0.43
Compound (SMILES): CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: YDNRYRNVPYTNMU-MLMVTELGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1045.73
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCN(C)C)c2c1
InChIKey: XTUZMAIFZPMKQB-HXUWFJFHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.59, ALogP 2.99, HBA 6, HBD 3, PSA 90.62, QED 0.35
Compound (SMILES): CC(C)(C)C#Cc1cc(N(CC(=O)N2CCC(O)CC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
InChIKey: UQIHAZNBJRYLAG-IYARVYRRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.65, ALogP 3.99, HBA 5, HBD 2, PSA 98.15, QED 0.61
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(O)cc2o1
InChIKey: WNOKCOUZFRIJEK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 191.19, ALogP 0.96, HBA 4, HBD 2, PSA 76.46, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: INWYVCQTVDPJQL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.45, ALogP 5.34, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1
InChIKey: XNDRKIQOLYQDFG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 0 mins by [gamma-32P]-ATP assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 445.48, ALogP 3.9, HBA 7, HBD 5, PSA 147.05, QED 0.28
Compound (SMILES): CC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KASQQYNDKXALSY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 249.36, ALogP 1.71, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): COc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCO)ccn4)C3)cc2OC)cc1
InChIKey: PTTJXAGITNGNHA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.52, ALogP 3.29, HBA 7, HBD 1, PSA 90.35, QED 0.49
Compound (SMILES): Cn1cc(C[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21
InChIKey: OZMMGQIVASFHMT-ZNHAZFDGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 591.71, ALogP 2.67, HBA 5, HBD 3, PSA 112.54, QED 0.32
Compound (SMILES): N#CN1CC[C@@H](N2c3ccccc3N(Cc3ccccc3)S2(=O)=O)C1
InChIKey: LFAFWGXGKIWVPT-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 354.44, ALogP 2.31, HBA 4, HBD 0, PSA 67.65, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: GKGADTJDRXXGDI-VFNJYCGPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 2415.78
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@@H]3c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PZMMURFIDMHRSQ-HSZRJFAPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 532.31
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCCP(=O)(O)O.N
InChIKey: NLYXUXXYXNUFFK-SYBNDRCGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 740.7, ALogP 2.35, HBA 10, HBD 7, PSA 271.34, QED 0.03
Compound (SMILES): COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: ATAMYSLQMJYOMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 614.98, ALogP 5.5, HBA 8, HBD 1, PSA 89.19, QED 0.29
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ccccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: XTAZZQDLJUXHPD-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 392.49, ALogP 2.68, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)n2)ccc1F
InChIKey: GDLIYJMHGGETDN-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 5492 nM (pChEMBL 5.260000228881836)
Descriptors: MW 501.58, ALogP 3.75, HBA 7, HBD 1, PSA 107.36, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: IJBYEYISHYQAKK-OUFMILEESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1514.71
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: BWEJJSGFZFQGNK-KDYLLFBJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.47, ALogP 5.38, HBA 5, HBD 2, PSA 100.99, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3cccc(F)c3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: LKTFCOOLCSGHLD-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.57, ALogP 1.82, HBA 7, HBD 3, PSA 124.16, QED 0.48
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: SXQYCEBGTWCAFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.59, ALogP 1.64, HBA 7, HBD 2, PSA 141.23, QED 0.39
Compound (SMILES): CC1(C)CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CCO1
InChIKey: AKILAGDGIMXELQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527.11, ALogP 6.34, HBA 6, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): CN1Cc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: UWNVGPZKOPBSPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.55, ALogP 2.27, HBA 7, HBD 2, PSA 121.52, QED 0.59
Compound (SMILES): CC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21
InChIKey: HZIXWJNHUOQKCX-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.54, ALogP 6.03, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1c(Cl)nc(N)nc1Cl)C(Cl)(Cl)Cl
InChIKey: ZLXKTRBWQHDQTI-UHFFFAOYSA-N
Target: Cell division cycle protein 20 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q12834
Assay: Binding affinity to CDC20 (unknown origin) by SPR analysis
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 522.56, ALogP 3.31, HBA 10, HBD 3, PSA 163.12, QED 0.16
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: KALOOLMOJBKZAL-ITQKTYELSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2589.97
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2C)cc1
InChIKey: WTAZCIYDAQXXNT-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 5.4, HBA 4, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnco2)c1OC
InChIKey: VICBYAZWSYIJBT-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.45, ALogP 3.83, HBA 9, HBD 3, PSA 127.09, QED 0.39
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCO)c(C)c3)oc2c1
InChIKey: IAGVSWFCBTUTLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible CIG5 gene expression pre-incubated for 24 hrs before poly(I:C) stimulation for 4 hrs by qRT-PCR analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.4, ALogP 3.47, HBA 6, HBD 1, PSA 78.13, QED 0.72
Compound (SMILES): CC(=O)N1CCC(CP(=O)(O)[C@H](C)N)(C(=O)N[C@@H](C)C(=O)O)CC1
InChIKey: FWTBUBNQXFYZOW-VHSXEESVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H by L-(4-benzoyl)phenylalanyl-beta-naphthylamide fluorigenic substrate by fluorescence based assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 363.35, ALogP -0.22, HBA 5, HBD 4, PSA 150.03, QED 0.48
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: KVPVVYPYFJXXOJ-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): CCN(CC)CCC(=O)c1cc2ccc(O)cc2oc1=O.Cl
InChIKey: NTDJWSUXYXRHJW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 89950 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.33, ALogP 2.41, HBA 5, HBD 1, PSA 70.75, QED 0.65
Compound (SMILES): C#CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: MPFLYNCKRUNHSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.51, ALogP 3.8, HBA 6, HBD 2, PSA 93.37, QED 0.58
Compound (SMILES): N#CC[C@H]([C@H]1CCN(c2cccc(Cl)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: BKUZTJNOISYCFG-MGPUTAFESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.91, ALogP 4.33, HBA 7, HBD 1, PSA 110.21, QED 0.49
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCC(c4cccc(Cl)c4)NC3=O)[nH]c2Cl)cc1
InChIKey: LPWQUYJWJBPZFA-CGAIIQECSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated coagulation factor 11 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 564.47, ALogP 7, HBA 4, HBD 3, PSA 99.35, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1.O=C(O)C(F)(F)F
InChIKey: KTMGTUZUKYEGLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.31, ALogP 4.02, HBA 4, HBD 4, PSA 115.98, QED 0.4
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)cc2)c1
InChIKey: JUAMAKFHUQMBGK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.3, ALogP 2.69, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C(C)C)c1
InChIKey: GYARBWHOSNWXSO-VATRQPNGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 701.87, ALogP 5.66, HBA 8, HBD 4, PSA 159.19, QED 0.15
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Br)cccc1C(=O)O)c(=O)n2C
InChIKey: RVNWCXXYUAJBBZ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 529.4, ALogP 1.36, HBA 9, HBD 2, PSA 128.38, QED 0.48
Compound (SMILES): O=C(c1cccc(Cl)c1F)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: HBMJZTPUWYWUEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.9, ALogP 4.77, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3ccc(F)cc3C)cc12
InChIKey: XYQDAYZDRBKPNR-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)cc2)S1
InChIKey: GTCAQFOBRGEYPF-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.86, ALogP 3.82, HBA 7, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): COc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1OC
InChIKey: HYXBSVAFMGFITP-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 119.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.53, ALogP 4.2, HBA 7, HBD 2, PSA 115.57, QED 0.36
Compound (SMILES): CC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(N3CCOCC3)cc21
InChIKey: AZCHNSOMCSUEKL-YTTGMZPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.64, ALogP 5.87, HBA 5, HBD 0, PSA 34.17, QED 0.38
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(CN3CCOCC3)sc21
InChIKey: MZBLHSIKXADFCY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.57, ALogP 2.25, HBA 8, HBD 0, PSA 65.7, QED 0.53
Compound (SMILES): O=C(O)C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIKey: COMWCPYAPXFWGY-YNMFNDETSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.95, ALogP 4.73, HBA 4, HBD 2, PSA 70, QED 0.72
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3cc(Cl)ccc3F)CC1)CCN(C)C2
InChIKey: KBIFURJMSARHDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inhibition of cAMP Activity of GPR6 In Vitro A.2 Assay: This cell based assay measures the ability of compounds to inhibit the constitutive cAMP activity of GPR6 receptor expressed in CHO-K1 cells. CHO cells were stably expressed with GPR6 receptor, whose expression is controlled by a tetracycline inducable element. The cells were cultured in medium containing F12K, 10% FBS, 1% Penn/Strep, 200 ug/mL Hygromycin. GPR6 receptor expression was induced for 20 hrs with 2 μg/ml doxycycline (sigma D9891) in growth media. After addition of doxycycline cells were plated at a density of 450-750 cells per well in 96-well half-volume black tissue culture plates (Costar) and placed in an incubator (37°, 5% CO2) for 20 hours prior to cAMP assays. Culture media was removed from cells and they were washed with 50 μL/well of Ringer's Buffer (MgCl2 0.047 mg/mL, NaH2PO4 0.18 mg/mL, Na2HPO4 0.1 mg/mL, KCl 0.34 mg/mL, NaHCO3 1.26 mg/mL, D-glucose 1.8 mg/mL, NaCl 7 mg/mL; pH=7.4). Compounds suspended in DMSO were diluted in Ringer's Buffer containing 0.5% fatty acid free BSA plus 300 μM IBMX and incubated on cells for 45 min at 37° and 5% CO2. After incubation cells were incubated for 10 min at room temp with Eu-cAMP tracer solution from a Perkin Elmer Lance HTRF Ultra cAMP assay kit (TRF0263). Then ULight-anti-cAMP solution from the Lance HTRF kit was added and incubated on a shaker at room temp for 1 hour prior to HTRF detection in a Perkin Elmer Envision plate reader. IC50 curves were generated with a four-parameter logistic equation using GraphPad Prism 5.03.
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 433.96, ALogP 4.13, HBA 6, HBD 1, PSA 53.52, QED 0.76