lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(NCc3ccc4occc4c3)nc(NCCN)nc21
InChIKey: YPXAKIJSVHKLFV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 5485 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.39, ALogP 2.09, HBA 8, HBD 3, PSA 106.82, QED 0.49
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cc(Cl)c4c(cnn4CCN4CCOCC4)c3)n2)c2ccccc21
InChIKey: RZDGTIXOMHICHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 488, ALogP 4.71, HBA 8, HBD 1, PSA 73.03, QED 0.37
Compound (SMILES): COc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIKey: STUWLZLECDWAFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.35, ALogP 3.53, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): CCCCNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: STAKPQDABXKJPH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 404.47, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C(C)C)cc3)c2)cc1
InChIKey: NMGPIPGNLDKONA-MDWZMJQESA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.52, ALogP 5.81, HBA 2, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@H]3CC[C@H](C(=O)O)[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: AJEABTGQSGVYHW-OPDFLTKYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 21.89 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.4, ALogP 3.12, HBA 5, HBD 1, PSA 80.46, QED 0.85
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: KTIXJHXTNDDBFL-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 507.53, ALogP 0.41, HBA 12, HBD 3, PSA 185.84, QED 0.28
Compound (SMILES): CC(C)(C)COC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: NTNAJQLHWXFJIE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CC(=O)N1C2CCC1CN(c1ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n1)C2
InChIKey: YYIQZYNTSIGKMS-XCNDVJPKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 586.04, ALogP 4.14, HBA 9, HBD 2, PSA 104.62, QED 0.47
Compound (SMILES): CN1CCn2c(nc3ccc(-c4cc5cnc(NCC(F)(F)F)nc5n(-c5ccc(OC(F)F)cc5)c4=O)cc32)C1
InChIKey: NTSSMDGKWRTADD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 571.51, ALogP 4.82, HBA 9, HBD 1, PSA 90.1, QED 0.29
Compound (SMILES): CN1c2ccc(NCc3ccc(/C=C/C(=O)NO)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: IIHHHIFZOMXGAV-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.57, ALogP 4.15, HBA 6, HBD 5, PSA 120.93, QED 0.16
Compound (SMILES): c1coc(CNc2ncc(-c3ccc4c(ccn4C4CC4)c3)c3nncn23)c1
InChIKey: HVNAINRBUVSUAC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 370.42, ALogP 4.29, HBA 7, HBD 1, PSA 73.18, QED 0.5
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)ccc1-c1cccc2ccccc12
InChIKey: BBWCYBPTZKUWMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 385.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 373.48, ALogP 5.13, HBA 2, HBD 1, PSA 60.16, QED 0.54
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4=CC5C=CC=CC5N4)CC3)CC2)c1
InChIKey: YOJUDLZOPHLXIK-WDDOOKFPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 525.14, ALogP 4.7, HBA 5, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4CCNC(=O)c4ccccc4)c3)ccc2[nH]1
InChIKey: ADSFNXGUFKCPJS-FQEVSTJZSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.63, ALogP 4.58, HBA 6, HBD 3, PSA 107.94, QED 0.28
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc(OC)c2)c(F)c1
InChIKey: ZNVFKPROJCPGST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 288.32, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1ccc2ccccc2c1
InChIKey: LLRJEGCIEQQXKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.45, ALogP 5.07, HBA 3, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): CC(C)c1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: BDLFBHGHTFECNO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 4943 nM (pChEMBL 5.309999942779541)
Descriptors: MW 236.23, ALogP 1.16, HBA 5, HBD 4, PSA 106.44, QED 0.56
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)Nc1ccccc1
InChIKey: OEBGBUHJAIQOPQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): Cc1cccc2c1sc1nncn12
InChIKey: PRASIOLBYQWYHP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): CCc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)nc1Cl.Cl
InChIKey: KCGHRMKCXOOCFL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 441.92, ALogP 3.15, HBA 5, HBD 4, PSA 122.13, QED 0.41
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(C(C)C)cc2)cc1
InChIKey: WUDNVCXBCAZBJY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 306.41, ALogP 5.06, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1nn(C)c(=O)n1-c1ccc2c(c1)OCO2
InChIKey: MMJMSGSXYRUGDD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.23, ALogP 0.61, HBA 6, HBD 0, PSA 58.28, QED 0.72
Compound (SMILES): CCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIKey: YLKUUASGZWJHLY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in FRT cells assessed as increase in chloride current in presence of VX-770 by voltage clamp electrophysiology recording
Measurement: EC50 ~ 940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 304.38, ALogP 2.22, HBA 7, HBD 0, PSA 61.53, QED 0.87
Compound (SMILES): CC(=O)c1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: GMHQCMJIOKCBAZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.56, ALogP 3.86, HBA 7, HBD 1, PSA 93.01, QED 0.43
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccccc4)cccc32)ccc1CNCCNC(C)=O
InChIKey: ZCCYVVYGHQGMJK-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.54, ALogP 4.05, HBA 5, HBD 2, PSA 72.48, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCC(CCOCc3ccc(C(=O)NCC4CCN(Cc5cc(F)cc(F)c5)CC4)cc3)CC2)s1
InChIKey: XMDSUAQEEBNVSO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 702.87, ALogP 6.46, HBA 8, HBD 2, PSA 99.69, QED 0.15
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cc5ccccc5s4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: TYOBMRZKUGBKOY-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 567.63, ALogP 4.62, HBA 10, HBD 2, PSA 137.49, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NQEQJNPJJNNTLZ-PTQPNLJOSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1791.03
Compound (SMILES): COc1cccc(CN2CCN(c3ccc4c(c3)CCc3n[nH]cc3-4)C2=O)c1
InChIKey: RVWQJPOZGRDNEI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL, assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 374.44, ALogP 3.63, HBA 3, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(C(F)(F)F)CC1
InChIKey: FFEQPYXSVWYDDU-ZJUUUORDSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.32, ALogP 0.31, HBA 3, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CCC(NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: RWGZFHYFHMAGKM-NICAYJAGSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 1.3, HBA 10, HBD 4, PSA 153.34, QED 0.32
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-n3ccnc3)n2)CC1
InChIKey: OQHHRXXUOUWYRZ-HAQNSBGRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 301.35, ALogP 1.35, HBA 6, HBD 1, PSA 81.93, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4cnc5ccccc5c4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: ORSQXNSRQPSNPN-BQOYKFDPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 629.66, ALogP 2.12, HBA 12, HBD 3, PSA 199.83, QED 0.14
Compound (SMILES): COC(=O)c1cc(NC(=O)Nc2ccc3nnsc3c2)cc(C(=O)OC)c1
InChIKey: IIYNJRWBTXZLCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.39, ALogP 2.91, HBA 8, HBD 2, PSA 119.51, QED 0.66
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ncc[nH]1
InChIKey: MFPPUJHTLAJSCS-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 284.29, ALogP 2.93, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: KYTFUEKZQZLJCC-AWEZNQCLSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.86, ALogP 3.96, HBA 5, HBD 1, PSA 78.16, QED 0.82
Compound (SMILES): O=C(Nc1cnc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIKey: SAGJXXAFKYSMQO-GXFFZTMASA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 365.22, ALogP 3.37, HBA 3, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)CC2CC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: OJLCJNIOTWOVEF-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 437.46, ALogP 1.52, HBA 10, HBD 3, PSA 148.84, QED 0.48
Compound (SMILES): CCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: QMXOKVLVPOAPCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.5, ALogP 4.3, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCCOC(=O)CC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: FKDKTMZWCRUXIP-NDEPHWFRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 627.58, ALogP 4.48, HBA 10, HBD 3, PSA 188.75, QED 0.07
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: NFJHFSBRNMOIJV-CXUHLZMHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 481.6, ALogP 5.97, HBA 6, HBD 2, PSA 83.29, QED 0.3
Compound (SMILES): C#CCN(CCc1ccc(OCC=C)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: ZLKIXOLHCLNSBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 5.52, HBA 4, HBD 0, PSA 30.93, QED 0.26
Compound (SMILES): Cc1ccc(C(NC(=O)c2cnn(Cc3ccccc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIKey: FOOYQBFAGIVGFV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 5 mins by fluorometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.34
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)CC1c1ccc(Cl)cc1
InChIKey: WGUSZQLBSPQOKK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 293.75, ALogP 2.73, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: SQARIJMJBOXHIX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 14520 nM (pChEMBL 4.840000152587891)
Descriptors: MW 515.04, ALogP 3.62, HBA 8, HBD 6, PSA 136.12, QED 0.15
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: XYWIPYBIIRTJMM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 592.94, ALogP 4.6, HBA 8, HBD 2, PSA 134.13, QED 0.29
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cs1
InChIKey: FSWQYXVSEUQTQS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 501.55, ALogP 3.33, HBA 8, HBD 1, PSA 109.66, QED 0.4
Compound (SMILES): CCS(=O)(=O)NCc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1n(C)c(=O)n2Cc1ccccc1
InChIKey: CWDUGXFXIGRWHC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 480.59, ALogP 2.5, HBA 7, HBD 1, PSA 95.1, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: DUBHPLWTLUVGNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 424.46, ALogP 3.79, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC1CCC(N(C)C)CC1
InChIKey: VMBOCJOCWIFWEX-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.68, ALogP 2.94, HBA 9, HBD 3, PSA 132.33, QED 0.32
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCOCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KCBNBEMHWTZFDP-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.49, ALogP -0.42, HBA 11, HBD 4, PSA 162.57, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccc(N)cc3o2)cc1
InChIKey: SIVZERSKAAPANQ-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 565.69, ALogP 4.07, HBA 7, HBD 3, PSA 135.1, QED 0.22
Compound (SMILES): COc1cccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)c1
InChIKey: BWPQCBJATWUCQZ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.6, ALogP 4.75, HBA 6, HBD 1, PSA 83.58, QED 0.44
Compound (SMILES): O=C(CN1CCc2c(oc3cc(O)ccc23)C1)Nc1ccc(C(=O)NO)cc1
InChIKey: YRQDOHHBEDNHPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 381.39, ALogP 2.25, HBA 6, HBD 4, PSA 115.04, QED 0.41
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4cncc(NS(=O)(=O)C5CC5)n4)CCOCC3)nc2)n1
InChIKey: MSQOJYHGOTXMCI-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 525.59, ALogP 2.32, HBA 10, HBD 2, PSA 158.18, QED 0.42
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NC3CCN(CCc4ccccc4)CC3)c2)c1
InChIKey: GRJPWTPFVYLOPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 432.52, ALogP 3.37, HBA 5, HBD 2, PSA 89.59, QED 0.6
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)nn1
InChIKey: YYXGVBSEOCIEBK-VNWIGOPPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 576.65, ALogP 2.75, HBA 11, HBD 4, PSA 140.35, QED 0.21
Compound (SMILES): CCN(C)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1
InChIKey: VAPFCFQOQTYSNG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.45, ALogP 3.22, HBA 6, HBD 0, PSA 68.84, QED 0.55
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccc(CN6CCCC6)cc5)cccc34)CC2)s1
InChIKey: FINLZXGGJMWFEX-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 664.86, ALogP 4.64, HBA 11, HBD 2, PSA 132.89, QED 0.25
Compound (SMILES): COCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOc3cccc(-c4cc(NCc5ccc(Cl)cc5OC(C)C)n5ncnc5n4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: KXXGFOORMKDTEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1444.14
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIKey: SNLXPNSGFFSZAL-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.56, ALogP 3.28, HBA 4, HBD 3, PSA 104.37, QED 0.52
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: NUZKAZXBJGHDQU-QRWMCTBCSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 515.57, ALogP 2.07, HBA 9, HBD 2, PSA 137.49, QED 0.51
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21
InChIKey: PRZSXZWFJHEZBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 466.6, ALogP 5.97, HBA 5, HBD 2, PSA 83.83, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CN(C)C)c(C#N)c3)c(Cl)c2)cc1
InChIKey: WLRYJVWQWQQYOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.48, ALogP 5.57, HBA 5, HBD 1, PSA 90.27, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2C)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: BNTAKRGFVUVOIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.56, ALogP 2.45, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): CCC(=O)N1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: GJJHHWWUHDTDAN-CKDIQZBDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 609.83, ALogP 5.77, HBA 4, HBD 2, PSA 84.99, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: IDXZQJHLBHBJLI-KMMORGBDSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1713.99
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc3[nH]ncc3c2)s1
InChIKey: APSCGQUOTYCAKC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.39, ALogP 2.44, HBA 8, HBD 2, PSA 118.57, QED 0.57
Compound (SMILES): Cn1cc(C(=O)N2CCCC2)cc(NC(=O)COc2ccccc2C(F)(F)F)c1=O
InChIKey: FMWSHLFOAOFQET-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.39, ALogP 2.66, HBA 5, HBD 1, PSA 80.64, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(Br)cc5)C4)ncnc3n2)cc1
InChIKey: GEMKHIOGDNIYKW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 505.42, ALogP 4.42, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cn1
InChIKey: OPIUPCZKURHMJH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.52, ALogP 4.95, HBA 5, HBD 1, PSA 66.53, QED 0.52
Compound (SMILES): COc1ccc(Cn2cccn2)nc1-c1cccc(Cl)c1
InChIKey: DBYDGHHZOHLDKT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 299.76, ALogP 3.66, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): c1ccc(Cn2cc(Cc3c[nH]nn3)c3ccccc32)cc1
InChIKey: KLYPYBLXVKZSPD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 11246.05 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.35, ALogP 3.4, HBA 3, HBD 1, PSA 46.5, QED 0.63
Compound (SMILES): C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2ccc(=O)[nH]c2)c1Cl
InChIKey: BVYLJBZGLXBQBT-ZDUSSCGKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.92, ALogP 5.27, HBA 4, HBD 1, PSA 70.99, QED 0.41
Compound (SMILES): O=C(O)c1cc(OC(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: KICIHZWOGVIVMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.33, ALogP 4.12, HBA 3, HBD 3, PSA 74.35, QED 0.6
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C)cccc1C(C)C
InChIKey: HDBKWFHWWDFRTE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 279.34, ALogP 3.23, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): O=C(NCc1cn2cc(CNCC(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: ZCXWMRFLYTUGLP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 430.39, ALogP 1.92, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): COc1cccc2c1O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: XEKAJWNGMOSVGF-AUWJEWJLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): CC1C(=O)N(C)C=Cc2ccc(OCCCCCOc3ccc4c(c3)C(C)C(=O)N(C)C=C4)cc21
InChIKey: MVFSPWDFTGUICO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.6, ALogP 5.41, HBA 4, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCC3)nc21
InChIKey: JEXRZFADTJJWAF-FIBGUPNXSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.4, ALogP 3.42, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: MFUARYAVCZRFSJ-NDKUEENFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 599.43, ALogP 4.1, HBA 9, HBD 3, PSA 118.46, QED 0.17
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CCC3(F)F)cnn12
InChIKey: UXPODORXXFPCRS-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 484.44, ALogP 2.73, HBA 9, HBD 3, PSA 118.24, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCOCC1
InChIKey: YZEDPWAGLDTFBQ-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 589.67, ALogP 5.47, HBA 9, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ncccc34)cc2)s1
InChIKey: BQLJBTHPQRDMLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.47, ALogP 4.28, HBA 4, HBD 1, PSA 73.05, QED 0.59
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: KIBOJHCGSOIHGP-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)NCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: HAMJYHPSPWWQPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 620.61, ALogP 1.23, HBA 15, HBD 3, PSA 247.11, QED 0.14
Compound (SMILES): CNC(=O)[C@@H]1CN(C(=O)[C@@H](Cc2ccccc2CNC(=N)N)NC(=O)N(C)C2CCOc3ccccc32)C[C@H]1c1ccc(OC)cc1
InChIKey: RRRQFLWTSGQTJY-LMXBDPGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 641.77, ALogP 2.74, HBA 6, HBD 5, PSA 162.11, QED 0.17
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(OC)c3cncc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: RDXQXKZPDGBVLR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 485.53, ALogP 1.96, HBA 10, HBD 2, PSA 158.18, QED 0.43
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)COC1)c1ccc2snnc2c1
InChIKey: XEJAJMAAPOGDHE-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.81, ALogP 3, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)c(F)c1
InChIKey: CEXCZRVAATVNDM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.26, ALogP 4.7, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3s1)C2
InChIKey: RFFJSQFHNQPWKC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 613.2, ALogP 6.08, HBA 6, HBD 1, PSA 84.94, QED 0.2
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCN4CCOCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: CEFPXDDYWVHFDF-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 472.51, ALogP -1.52, HBA 12, HBD 4, PSA 165.81, QED 0.33
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@@H](CP(C)(=O)O)CO[C@H](CO)[C@H]1O
InChIKey: BPZXREQMAXNJIC-HBJVGIJOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O67648
Assay: Inhibition of Aquifex aeolicus LpxC transformed in Escherichia coli BL21(DE3) pLysS cells
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.34, ALogP 0.75, HBA 6, HBD 3, PSA 113.29, QED 0.34