lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: PDCOGKWCGAQMDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 472.89, ALogP 3.59, HBA 7, HBD 2, PSA 110.39, QED 0.41
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)C(C)NCC3)cc1.Cl
InChIKey: UQMOZDQXPPSSRC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.34, ALogP 2.43, HBA 3, HBD 2, PSA 68.68, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: LYHYGWZUSDXIHQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 465.55, ALogP 5.79, HBA 4, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H]1CNCCO1)S(=O)(=O)c1ccc(O)cc1
InChIKey: OEIRXQLVLDUPIE-PZUNEJSGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 535.66, ALogP 1.73, HBA 8, HBD 4, PSA 137.43, QED 0.32
Compound (SMILES): CC(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2Cl)C(=O)C1
InChIKey: FYMDYCDZAGVLOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484, ALogP 3.03, HBA 8, HBD 2, PSA 99.41, QED 0.48
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccc4)C3)cc2)C1
InChIKey: OQHRDXNTCGJJMD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.16, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): CCCCCCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C
InChIKey: HSBNQSWJQGVJAD-SQHJXKMMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 632.85, ALogP 2.26, HBA 6, HBD 5, PSA 165.81, QED 0.15
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: VZLAEFHZBRUVDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.48, ALogP 2.43, HBA 6, HBD 1, PSA 81.49, QED 0.76
Compound (SMILES): CCc1nc(C(N)CC(C)C)nc2cc(OC)c(-c3cnco3)cc12
InChIKey: HJFMOJJCYFCTLU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.43, ALogP 3.9, HBA 6, HBD 1, PSA 87.06, QED 0.73
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(-c4ccccc4)ccn3)cccc2-c2c(O)ccc(C3CCCCC3)c21
InChIKey: CMRWVTBJAYUAFO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 503.64, ALogP 8.04, HBA 4, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MZIOGNZULRALPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 536.64, ALogP 3.22, HBA 8, HBD 2, PSA 141.22, QED 0.19
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cccc2c1OCO2
InChIKey: PXWUPGNNGOTIIA-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.83, ALogP 4.75, HBA 5, HBD 2, PSA 84.86, QED 0.66
Compound (SMILES): [2H]C([2H])(c1cc(F)cc(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: AJWAVZWRNVFVIU-CPLZMPMBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.58, ALogP 4.27, HBA 5, HBD 1, PSA 82.61, QED 0.41
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LOHGGNVLXAIIFN-LGNPHWTCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: SFYGBVJAWPTPMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 595.7, ALogP 5.01, HBA 10, HBD 3, PSA 126.66, QED 0.13
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccc(-c2cccnc2)n1
InChIKey: PBAAHHAGMWJRRK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.54, ALogP 4, HBA 5, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Cl.NCOc1ccc2ccccc2c1
InChIKey: USGQEAKPJRVVHY-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 173.21, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): O=C1CSc2cc(OCCc3ccccc3)ccc2N1
InChIKey: YZRSTIHEDHFFHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 285.37, ALogP 3.35, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: LZCAADBODOWVEZ-OIVUAWODSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1046.8
Compound (SMILES): Cc1cccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnn3c2C)c1
InChIKey: HSNCWUMANMRRHE-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 507.56, ALogP 5.23, HBA 5, HBD 0, PSA 53.74, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cn1
InChIKey: BUAIJQFKCPQNQN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 521.42, ALogP 6.18, HBA 5, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: SKEWZBQQSOVOQF-NRFANRHFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.5, ALogP 4.3, HBA 6, HBD 5, PSA 155.25, QED 0.23
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccn3[n+]2[O-])cc1
InChIKey: NKFZXASNERKRGI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.26, ALogP 1.42, HBA 5, HBD 0, PSA 70.54, QED 0.4
Compound (SMILES): CS(=O)(=O)CCCN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: SNPSOUBNBXTISO-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 677.66, ALogP 4.88, HBA 10, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\[C@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-PDEZOQIOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): COC(=O)C1CCN(C(=O)c2cccc(NCc3cnc4nc(N)nc(N)c4n3)c2)CC1
InChIKey: WZBPRUPXHZYYIT-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.48, ALogP 1.22, HBA 10, HBD 3, PSA 162.24, QED 0.5
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c21
InChIKey: BEMLAJCOGNIHCJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 451.43, ALogP 2.88, HBA 6, HBD 2, PSA 96.45, QED 0.63
Compound (SMILES): Cc1nc2cc(Cl)c(Cl)cc2n1Cc1nnc(S)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: SFLXOWMUMKZBLK-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 30 mins by indophenol reagent based UV-vis spectrophotometer
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 435.3, ALogP 4.48, HBA 8, HBD 1, PSA 91.67, QED 0.29
Compound (SMILES): CC(=O)N1CCC[C@@H](Oc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: BGXFGYZGXIXTCT-CYBMUJFWSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 286.33, ALogP 1.86, HBA 4, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Cl)cc1
InChIKey: CNJOYLLGLLBWSP-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8541 nM (pChEMBL 5.070000171661377)
Descriptors: MW 388.9, ALogP 2.53, HBA 6, HBD 1, PSA 73.38, QED 0.86
Compound (SMILES): CCN(C(=O)[C@H](C)Nc1nc(C)cc(C)c1C#N)c1cccc(C)c1
InChIKey: VMUTVUHGMXCMPT-INIZCTEOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.44, ALogP 3.73, HBA 4, HBD 1, PSA 69.02, QED 0.9
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(OC(C)(C)C)cc1)c1ccccc1
InChIKey: QVUDAPUVFJLICX-LWAJAQLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 21880 nM (pChEMBL 4.659999847412109)
Descriptors: MW 497.6, ALogP 6.12, HBA 5, HBD 1, PSA 84.67, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F
InChIKey: WLMSXAAVBHMNSD-KVUAUASYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1247.45
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](CCCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: XAPVGJRUDCCSOS-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 460.49, ALogP 3.93, HBA 6, HBD 5, PSA 155.25, QED 0.25
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: OTKIZSHLVPXZAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.55, ALogP 4.76, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCC1CCc2c(sc(CCc3ccc(F)cc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)C1
InChIKey: MPJGHZKOKNHHQR-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 648.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.62, ALogP 6.38, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): C(=C/c1ccnc2[nH]c3ccccc3c12)\c1ccccc1
InChIKey: WWZCOFOPFQGBHY-ZHACJKMWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(/C=N/NC(=O)Cn3nnnc3N)o2)c([N+](=O)[O-])cc1C
InChIKey: OYTNHSXZOSSYJN-CNHKJKLMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 384.36, ALogP 1.19, HBA 10, HBD 2, PSA 167.36, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(C(=O)NO)cc2)o1
InChIKey: KYNXYBJKGKYGER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.37, ALogP 2.14, HBA 8, HBD 3, PSA 132.09, QED 0.37
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)ccc(C)c2-c2c(O)ccc(C)c21
InChIKey: RLIAWGOTGKXTDV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): Fc1cccc2c1ccn2CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HPSKKNWRAVRARK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.59, ALogP 5.97, HBA 3, HBD 0, PSA 11.41, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)nc3)ncc2Cl)c1
InChIKey: CMLIHNXRVQWYBQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c(C#N)c1
InChIKey: ZHVNWPYRBLBLOS-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.51, ALogP -0.38, HBA 12, HBD 3, PSA 189.71, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(Cl)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: LSRXMYGDSMALRV-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.96, ALogP 5.25, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): COc1cccc(-c2noc(-c3cnc(Oc4ccc5cc(C(=O)N6CCN(Cc7ccc(OCC(F)(F)F)cc7)CC6)n(C)c5c4)cn3)n2)c1
InChIKey: VGAZMJZXQCZEPG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 699.69, ALogP 6.39, HBA 11, HBD 0, PSA 120.87, QED 0.16
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC[C@H]3CCCO3)s2)c1
InChIKey: OQBBSZKREYGYRQ-CJFMBICVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 504.7, ALogP 4.87, HBA 6, HBD 4, PSA 74.42, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIKey: GDRNTAGWOJVGBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.51, ALogP 3.75, HBA 8, HBD 0, PSA 124.76, QED 0.17
Compound (SMILES): Oc1cccc2[nH]cc(C[C@H]3CCCN3)c12
InChIKey: PVFAYAZDVYXQFR-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 216.28, ALogP 2.17, HBA 2, HBD 3, PSA 48.05, QED 0.72
Compound (SMILES): CC1(O)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: UMXGNCKYCWSYMP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 353.25, ALogP 3.38, HBA 5, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: QMQOEKXPXXVABE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 589.18, ALogP 6.39, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc4ccccc4c3)C2=O)cc1
InChIKey: YTHCNWGNNQPNQS-LGUFXXKBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 692.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.57, ALogP 5.88, HBA 3, HBD 2, PSA 75.43, QED 0.29
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XKZYQSJNIFMVNN-VYDDNYOOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1962.39
Compound (SMILES): c1ccc(-c2cnc(Cc3c[nH]c4ccccc34)nn2)cc1
InChIKey: UOBXHUMUARGBDG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 286.34, ALogP 3.61, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CC[C@H](Nc5nnc(NC(=O)Cc6ccccn6)s5)C4)nn3)nn2)cc1
InChIKey: JWXQNMZYXHYIKW-QHCPKHFHSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.74, ALogP 3.11, HBA 13, HBD 3, PSA 168.63, QED 0.19
Compound (SMILES): Cc1ccncc1-c1cc2cc(NC(=O)C=C3CC(C#N)C3)ncc2c(N)n1
InChIKey: ZXOUPIVNJBTLLM-MLPAPPSSSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 370.42, ALogP 3.38, HBA 6, HBD 2, PSA 117.58, QED 0.68
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OC[C@H](O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CVTIKPWJHQIBIG-NOTWHITJSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 443.25, ALogP -2.27, HBA 10, HBD 7, PSA 243.34, QED 0.19
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2cc(F)c(/C=N/O)c(F)c2)cc1.[Br-].[Br-]
InChIKey: PPDWIPWXVKWPBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of OP compound induced inhibition of recombinant human AChE using ATCh as substrate by Ellman's method
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.32, ALogP 0.54, HBA 3, HBD 2, PSA 83.44, QED 0.35
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: CTQDFWAQIJZIMB-UOHLUGTHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1072.22
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4ccc(CCCO)cc4)oc23)c1
InChIKey: RSAOOLVJUIXUJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 594.64, ALogP 6.22, HBA 7, HBD 2, PSA 110.77, QED 0.2
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cccc(Cl)c2Cl)n1
InChIKey: LPKXMWKJPQSSLU-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): C=CC(C)(C)c1cc2cc(CC(=O)C(C)C)c(OC)cc2oc1=O
InChIKey: MPXVPTMGJOSGPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.41, ALogP 4.03, HBA 4, HBD 0, PSA 56.51, QED 0.59
Compound (SMILES): O=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)cc(F)c12
InChIKey: YZDTVOCBHYWUNM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.5, ALogP 3.4, HBA 5, HBD 3, PSA 69.81, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)cc3)nn2c1
InChIKey: SIIURXZERGCUNT-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.15, ALogP 3.47, HBA 3, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNMRRFAISKIFMJ-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 468.51, ALogP 0.99, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): N#CC1=C(N)Cc2nc(-c3ccccc3)nn2C1=O
InChIKey: SCFLIUQAHUFFOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 251.25, ALogP 0.88, HBA 6, HBD 1, PSA 97.59, QED 0.81
Compound (SMILES): O=C(O)c1ccc(SC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: LABKIXIZKCQJOX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: Inhibition of Leishmania mexicana PYK (Asn75, Il61, Ser362, Arg73, Gln329 residues) incubated for 15 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.36, ALogP 2.63, HBA 4, HBD 1, PSA 83.8, QED 0.92
Compound (SMILES): O=c1cc(Cc2ccc(Cl)cc2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: MZLZUBFINZIXHM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.93, ALogP 4.38, HBA 5, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): O=C(Nc1cn[nH]c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: JGAPHADXJCQXGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 367.17, ALogP 3.67, HBA 3, HBD 3, PSA 90.64, QED 0.49
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccnc4C4CC4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: LWBGSZQHGTUROL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 565.6, ALogP 5.44, HBA 7, HBD 0, PSA 74.41, QED 0.28
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCC2CCN(C)CC2)CC1
InChIKey: IBBYCYRKKJABQD-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.58, ALogP 4.07, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCc2ccc(C(=O)[O-])cc2)c2ccccc12.[Na+]
InChIKey: CUQSXVQEHKRJEC-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.49, ALogP 5.84, HBA 5, HBD 2, PSA 86.01, QED 0.39
Compound (SMILES): COc1ccc(C)cc1C1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CC1c1cccc(OC(C)C)n1
InChIKey: WYIZSZVJNIHVCJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of homozygous F508del/F508del CFTR mutant in HBE cells incubated for 18 to 24 hrs by trans-epithelial current clamp assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 545.66, ALogP 4.97, HBA 7, HBD 1, PSA 107.48, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccccc2)on1)c1ccc(C)cc1
InChIKey: NMYLEAVUTRZUPU-XSFVSMFZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 319.36, ALogP 3.8, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: PPAPUDIDCDAFEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 623.67, ALogP 6.46, HBA 8, HBD 1, PSA 107.97, QED 0.19
Compound (SMILES): CCn1cc(NC(=O)O[C@H](C)c2ccc(C)cc2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: LXXQUMKWNXQNAM-HXUWFJFHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 488.66, ALogP 7, HBA 6, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1ccc(C2CCN(c3ccc(Nc4nccc(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC2)o1
InChIKey: RCIYSHDQTFGLIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.58, ALogP 5.43, HBA 7, HBD 2, PSA 107.08, QED 0.33
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(-c3ccc(O)c(C(=O)O)c3)no2)cc1
InChIKey: ODLOHKIUGOPNNF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human Sirt5 incubated for 1 hr by FLUOR DE LYS fluorometric microplate reader assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.36, ALogP 2.62, HBA 6, HBD 4, PSA 149.96, QED 0.48
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)nc1
InChIKey: PGZQEUGRRIQARD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.41, ALogP 4.96, HBA 5, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): Cc1nc(NC(=O)c2cccc(-c3cnn(C)c3)n2)cc(N2CC[C@@H](C(C)(C)O)C2)n1
InChIKey: UPSNQHGCEYRORJ-MRXNPFEDSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.51, ALogP 2.43, HBA 8, HBD 2, PSA 109.06, QED 0.65
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCc3ccccc3CC2)n1
InChIKey: VGOKDSNABVGDIV-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 359.43, ALogP 2.35, HBA 5, HBD 2, PSA 84.14, QED 0.43
Compound (SMILES): C=CCN[C@H]1CC[C@@H](n2cc(-c3ccc(OC)cc3)c3c(N)ncnc32)CC1
InChIKey: VFTWVZWHRYDPHL-CALCHBBNSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 377.49, ALogP 3.95, HBA 6, HBD 2, PSA 77.99, QED 0.64
Compound (SMILES): Cn1ncc(C2CC2C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)n1
InChIKey: AIKKMMVZORNGHJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET based LanthaScreen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 512.01, ALogP 2.03, HBA 9, HBD 2, PSA 108.64, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)cc1
InChIKey: AUBQSRXATQWTBD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(-c4ccccc4)[nH]n3)c3ccccc3n2)c(F)c1
InChIKey: ZNJAVZIZBWIZTF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.45, ALogP 5.65, HBA 5, HBD 3, PSA 78.52, QED 0.33
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(F)F)c5)CC4)cnn3c2C)cc1
InChIKey: VZCOXLXBAKYLKQ-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 489.57, ALogP 5.15, HBA 5, HBD 0, PSA 53.74, QED 0.39
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1CCCC1
InChIKey: NLRXGPDDNSKSQO-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.51, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MAEKVVCEBJELGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.5, ALogP 1.92, HBA 6, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2cc(O[C@H]3CC[C@@H](Nc4ncccn4)CC3)c3nccnc3c2)CCO1
InChIKey: HFWYEEVFJPICCQ-LMMKCTJWSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) assessed as inhibition constant using Glu-Pro-Pro-Leu-Ser-Gln-Glu-Ala-Phe-Ala-Asp-Leu-Trp-Lys-Lys-Lys peptide as substrate incubated for 45 mins in presence of [33P]-ATP by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 420.52, ALogP 3.45, HBA 8, HBD 1, PSA 85.29, QED 0.67
Compound (SMILES): Cc1ccc(-c2cccc3c2CC(CO)c2c(-c4ccc(Br)cc4)ccc(O)c2-3)nc1
InChIKey: TWRWGJVAQMSZHE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 472.38, ALogP 6.49, HBA 3, HBD 2, PSA 53.35, QED 0.36
Compound (SMILES): N#Cc1ccc2c(Nc3ccc4[nH]nc(-c5ccncc5)c4c3)cccc2c1
InChIKey: AZGKLZGDJGQVGI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.41, ALogP 5.39, HBA 4, HBD 2, PSA 77.39, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1F)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: LLPCNDHJBQJHHT-CIEYIMOZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 5751 nM (pChEMBL 5.239999771118164)
Descriptors: MW 351.38, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): COc1cc2c(C)nnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1OC
InChIKey: SUSQYYGPLOUGJB-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 405.42, ALogP 5.46, HBA 5, HBD 1, PSA 56.27, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2ccsc2n1
InChIKey: OYXJJFMYOIBPIS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.57, ALogP 5.2, HBA 9, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)CC(=O)N2CCCC[C@H]2C(=O)N[C@@H](C(N)=O)C(=O)N2CC[C@@H](C2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: UHUSSDKSHVCPHQ-SQXJPETJSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin) by HTRF assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 1866.14
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCC(N(C)C)C5)cc4)cc3c21
InChIKey: VYQWKYXLOXOPMA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.59, ALogP 3.37, HBA 7, HBD 1, PSA 84.63, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MHAHDUJHAPKDGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 493.61, ALogP 3.57, HBA 7, HBD 1, PSA 112.12, QED 0.23
Compound (SMILES): CCN(c1cc(Br)cc(C(=O)NCc2c[nH]c(C)cc2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: UGPHEVRVQIAFDI-MEMLXQNLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.49, ALogP 4.38, HBA 4, HBD 2, PSA 68.44, QED 0.59
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(F)cc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: ZMJWBITUOGFUHE-GNUZTRDVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33