lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: JNFJTPUMXIQYKP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 521.44, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: URJYBTOMAHBCLJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.41, ALogP 4.24, HBA 6, HBD 2, PSA 111.11, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)C(=S)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: QTUGBLHVMMVPLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 440.48, ALogP 5.53, HBA 6, HBD 2, PSA 93.19, QED 0.36
Compound (SMILES): COC1CCN(c2nccc(Nc3cc(-c4n[nH]cc4Br)on3)n2)CC1
InChIKey: VSAYILVJIUTMFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.27, ALogP 2.98, HBA 8, HBD 2, PSA 104.99, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)cc2)c2c(N)noc2n1
InChIKey: HVZMGALUVUFFIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 815.22 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.51, ALogP 6, HBA 6, HBD 3, PSA 115.3, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: IULFHXQKLZRTRQ-HCXBSNCESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1643.89
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5CCO6)CC4)n3-2)OCCO1
InChIKey: CWSGSAWXQMRADO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 479.97, ALogP 3.02, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(C)C)CC5)cn4)ncc3F)cc1O2
InChIKey: JCVRUQVEWPGJAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 573.67, ALogP 4.3, HBA 9, HBD 1, PSA 103.79, QED 0.48
Compound (SMILES): C=CC(=O)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: ZYCMWBWAEPKZAF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.43, ALogP 3.67, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): CCCNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(CC2CCN(C)CC2)c1
InChIKey: LYDPYXNWZDVUNW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.43, ALogP 4.91, HBA 3, HBD 3, PSA 77.23, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(Br)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: ZKOKHINJGQPGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 527.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 563.46, ALogP 2.83, HBA 6, HBD 3, PSA 152.66, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1
InChIKey: DDGMIJMRUTVRBB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 591.51, ALogP 8.51, HBA 8, HBD 2, PSA 105.83, QED 0.15
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CNC(=O)c3ccccc3C(=O)O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: LORPPHPJFARDCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 620.69, ALogP 5.7, HBA 7, HBD 5, PSA 166.17, QED 0.12
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)N3CC(C(F)(F)F)C3)c2)n1
InChIKey: REBDUGPFKSRBAS-VDZCTEQFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 690.73, ALogP 4.12, HBA 8, HBD 3, PSA 143.25, QED 0.16
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(-c4ccco4)cc3)cc2C(N)=O)c1
InChIKey: GJSUTYCBIQIOOH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 402.43, ALogP 5.38, HBA 5, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](N)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: FLLHIOZOEZDLHS-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.79, ALogP 3.9, HBA 6, HBD 1, PSA 78.73, QED 0.6
Compound (SMILES): COc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1F
InChIKey: CCFSENYLKYFSFO-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 233.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.53, ALogP 4.6, HBA 6, HBD 1, PSA 80.1, QED 0.46
Compound (SMILES): Cc1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: IBIZFJSRCGPCEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.5, ALogP 4.87, HBA 5, HBD 3, PSA 109, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)C[C@H](N)C(=O)O)C2)cc1C(=O)Nc1ccccc1Cl.Cl
InChIKey: FLPSETLLBJUBIM-KYLFUZKPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in FRT cells co-expressing ANO1 and YFP assessed as inhibition of 5HT-induced increase in iodide influx preincubated with compound for 10 mins followed by 5-HT addition and measured after 8 sec by YFP fluorescence quenching analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.98, ALogP 1.28, HBA 7, HBD 4, PSA 168.13, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: LCRKEVNPSQWEFJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1386.9 nM (pChEMBL 5.860000133514404)
Descriptors: MW 373.42, ALogP 4.73, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): NOC[C@@H]1CCCNC1
InChIKey: YPOXYSULJONUIX-ZCFIWIBFSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 130.19, ALogP -0.12, HBA 3, HBD 2, PSA 47.28, QED 0.51
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: PTVSCAJDRSJPLK-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 277.23, ALogP 1.47, HBA 6, HBD 6, PSA 130.25, QED 0.36
Compound (SMILES): Fc1cccc2[nH]ccc12
InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): c1cc(NC2CCCC2)nc(-c2cnc3ccccn23)c1
InChIKey: VREAUBRGCKEXIG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 4227 nM (pChEMBL 5.369999885559082)
Descriptors: MW 278.36, ALogP 3.75, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2cn1
InChIKey: ZXJRWSDIPXRUON-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.43, ALogP 5.78, HBA 4, HBD 1, PSA 60.06, QED 0.37
Compound (SMILES): OCCCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: DYYGKMZHHOOCGT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to TMEM97 (unknown origin) assessed as inhibition constant
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.41, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)CCO3)c1
InChIKey: BGOBBDUDOHOROZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 523.79, ALogP 4.48, HBA 7, HBD 1, PSA 103.18, QED 0.31
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(C(F)(F)F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: DTNLEHWEXLHUNP-SHQCIBLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.51, ALogP 6.14, HBA 4, HBD 1, PSA 41.93, QED 0.38
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1Cc1ccc(C(F)(F)F)c(C#N)c1
InChIKey: BJKUPRXHLBIXCU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.35, ALogP 3.55, HBA 5, HBD 0, PSA 63.61, QED 0.71
Compound (SMILES): CCC(=O)Nc1nc(OCc2ccc(F)cc2)ccc1N
InChIKey: PZRNVEDLAFWLBN-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.31, ALogP 2.73, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): CCn1c(NC(C)C)nc(C)c(C)c1=O
InChIKey: WZJJQBLXNVHFBQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 209.29, ALogP 1.7, HBA 4, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CCc1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: KCTCPASKIUCXAZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 5, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COCc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2
InChIKey: QKTJGQKTPIUKSO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 494.6, ALogP 3.93, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cnc(N)cc1N
InChIKey: YTCVKEOUQGYULR-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 306.41, ALogP 3.59, HBA 4, HBD 2, PSA 68.17, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(-c3cc(C)nc4nocc34)cc2)c1
InChIKey: SITZZJXLBUDNLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 373.41, ALogP 4.39, HBA 5, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): COc1ccc(NC=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIKey: AXGSGBOHWBDLJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 393.45, ALogP 6.27, HBA 4, HBD 1, PSA 70.55, QED 0.31
Compound (SMILES): Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)O
InChIKey: YYQFBUCGMUABMK-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 282.3, ALogP 4.02, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C=C(F)C(=O)Nc1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12
InChIKey: WKGSDELEXAGFQE-JTQLQIEISA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Reversible inhibition of recombinant Mycobacterium tuberculosis DprE1 extracted from Escherichia coli BL21(DE3) using FPR/GGPR as substrate incubated for 60 mins by resazurin dye based fluorescence plate reader analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 473.45, ALogP 3.83, HBA 7, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6cccc(F)c6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: LDMNGFFFFDRPRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 616.61, ALogP 5.55, HBA 11, HBD 2, PSA 148.02, QED 0.22
Compound (SMILES): Cl.NCC[C@@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(N4CC5CC[C@@H](C4)O5)nc3[nH]c2=O)c1)c1ccccc1
InChIKey: XLHHYTUBPOMTDK-VXZHNFDHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A in presence of ATP by Kinomescan method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 588.07, ALogP 3.41, HBA 8, HBD 4, PSA 155.33, QED 0.24
Compound (SMILES): C=Cc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: ZKRXHDKUDZLZKB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 362.41, ALogP 4.76, HBA 4, HBD 3, PSA 80.04, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)NCCCO)cc3)CC2)ncc1CO
InChIKey: ASMIBBDYSRWUMS-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
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 620.75, ALogP 5.11, HBA 9, HBD 4, PSA 143.63, QED 0.16
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: WCJHMVNGXJGZIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.53, ALogP 2.53, HBA 8, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C2CC(NC(=O)OC(C)(C)C)C2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: DSBUYZIZJACSSA-XFANTABLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 720.82, ALogP 2.64, HBA 11, HBD 4, PSA 186.52, QED 0.33
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2cc(Cl)ccc2Cl)C1)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: VUJMXNWYVZAGCJ-UHGJSFDGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKal using Acetyl-K- P-R-AFC as fluorogenic substrate by fluorescence based spectrofluorometric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 507.42, ALogP 5.12, HBA 5, HBD 1, PSA 68.92, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(F)cc(Cl)c3)no2)cc1O
InChIKey: PVKGQPFGJDDCFB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2587 nM (pChEMBL 5.590000152587891)
Descriptors: MW 391.74, ALogP 2.72, HBA 6, HBD 3, PSA 125.55, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PQVANVSDCRSXBG-RIYZIHGNSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.4, ALogP 3.77, HBA 6, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3ccc(OC)c4ccccc34)CC2)ccn1
InChIKey: KNVPXPLCNBNEEL-UHFFFAOYSA-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 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.55, ALogP 4.34, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ccc(NC(=O)[C@H]3CCCN3C(=O)Nc3ccc(C4CCC4)cc3)cc2)cc1
InChIKey: HVHMKUQXDJTZJV-AREMUKBSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at Gs-coupled human GIPR expressed in CHO-K1 cells assessed as intracellular cAMP level preincubated for 2 hrs followed by human glucose-dependent insulinotropic polypeptide addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 483.57, ALogP 5.95, HBA 3, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): C1=C(c2ccco2)CCOC12CCN(Cc1ccccc1)CC2
InChIKey: WRJKTGQHXYUNDI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 309.41, ALogP 4.12, HBA 3, HBD 0, PSA 25.61, QED 0.85
Compound (SMILES): N[C@H]1C[C@@H](Oc2nc(-n3cnc4ccccc43)ncc2Cl)C1
InChIKey: NCKVODCYFKZSJY-AOOOYVTPSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 315.76, ALogP 2.34, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CCN(CC)c1ccc2cc(/C(C)=N/NC(N)=S)c(=O)oc2c1
InChIKey: DRGHWLNJVCQNKW-VCHYOVAHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi CRZ using Z-Phe-Arg-aminomethylcoumarin as substrate preincubated for 10 mins followed by substrate addition by fluorimetry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.43, ALogP 2.2, HBA 5, HBD 2, PSA 83.86, QED 0.38
Compound (SMILES): COc1cc(COC(=O)CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c2c1OCO2
InChIKey: GGMSGBJMHYSOMK-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.63, ALogP 6.03, HBA 6, HBD 0, PSA 63.22, QED 0.11
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)O)CC2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: XMYHVRXDEWZSHD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.57, ALogP 4.16, HBA 4, HBD 2, PSA 72.88, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2nc3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3[nH]2)cc1
InChIKey: DLZRUPABJJLXSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 91.04 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.63, ALogP 5.91, HBA 5, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): COc1c[nH]c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: NODAWGNLVNCWDI-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.71, ALogP 1.68, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(NCCCCCCCCCC(=O)N4CCc5ccc(NC(=O)c6n[nH]c7ccc(-c8cccnc8F)cc67)cc5C4)cc3C2=O)C(=O)N1
InChIKey: QRVWXAOLLAQJGU-UHFFFAOYSA-N
Target: Tribbles homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92519
Assay: Inhibition of TRIB2 (unknown origin) assessed as reduction in ATP binding affinity incubated for 120 mins in presence of Mg/ATP by radiometric kinase assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 812.9, ALogP 6.54, HBA 9, HBD 4, PSA 186.56, QED 0.05
Compound (SMILES): Cc1cc2c(nc(N3CC(N(C)C)C3)c3nc(CCC(=O)N(C)C)n([C@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cc(O)cc2ccccc12
InChIKey: MDHWBJYQJXLUDI-YQSNUEQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 621.76, ALogP 4.86, HBA 8, HBD 2, PSA 89.76, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](N)CCCCN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: RYDUMFDQQVSERC-KOSHJBKYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.57, ALogP 4.03, HBA 4, HBD 4, PSA 110.24, QED 0.38
Compound (SMILES): CN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: CXCUBOVWZHGRPR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 405.84, ALogP 3.37, HBA 5, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: IEOQAZZCYBXYMQ-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 729.95, ALogP 8.18, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3cc(Br)ccc3n(CC3CC3)c2cn1
InChIKey: DYRIGJAPXSQKOT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.33, ALogP 4.69, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc([N+](=O)[O-])cc1)n2Cc1ccc(C#N)cc1
InChIKey: OGCOMKJJFGUERX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 18.69 nM (pChEMBL 7.730000019073486)
Descriptors: MW 418.37, ALogP 2.04, HBA 9, HBD 1, PSA 148.84, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: ZZJZRKIRVNEOTH-UHFFFAOYSA-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 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 780.93, ALogP 8.18, HBA 13, HBD 4, PSA 153.65, QED 0.05
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nc(N)ccc1/N=N/c1ccccc1
InChIKey: OSBQDQFZPRVCJV-VTXMHGDESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp14 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 410.48, ALogP 4.42, HBA 7, HBD 2, PSA 122.27, QED 0.72
Compound (SMILES): COc1ccccc1-c1ccccc1NCCCn1cncc1C
InChIKey: VRVTXZYHHASILF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.42, ALogP 4.37, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: AYPNKXCMMPXJPL-HNNXBMFYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCO)cc2)c(/C=N/OCc2ccc(F)cc2)c(OC)c1
InChIKey: UKWUZFCTHNPOFX-VOFZZDKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 85.44 nM (pChEMBL 7.070000171661377)
Descriptors: MW 522.57, ALogP 4.44, HBA 7, HBD 2, PSA 98.61, QED 0.14
Compound (SMILES): O=C1Cc2cc(Br)ccc2N1
InChIKey: VIMNAEVMZXIKFL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 212.05, ALogP 1.94, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CCc1ccc(N(C)S(=O)(=O)N2CCCc3cc(N4CCN(C(C)=O)CC4)ccc32)cc1
InChIKey: VSUATCOFTTUTMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.61, ALogP 3.05, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)c1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: BABMNQFTTDDUBH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.4, ALogP 4.37, HBA 5, HBD 2, PSA 70.15, QED 0.65
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: OJVKAEOWABAUIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 533.67, ALogP 6.3, HBA 7, HBD 2, PSA 81.07, QED 0.25
Compound (SMILES): O=C(O)CN1CC[C@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): Clc1ccc2c(c1)CC1(CCCO1)Cc1nnc(N3CCN(c4cccc5c4OCC5)CC3)n1-2
InChIKey: ARSSOZMWALVOTO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478, ALogP 3.83, HBA 7, HBD 0, PSA 55.65, QED 0.56
Compound (SMILES): CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIKey: GILAJSIEZSIZOV-SCLBCKFNSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.54, ALogP 3.77, HBA 6, HBD 2, PSA 101.21, QED 0.62
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCNC(=O)CCc3cn(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)cn3)c3cccc(S(=O)(=O)O)c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: REJBIPNFQXZICY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1238.59
Compound (SMILES): O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1)NCc1nccs1
InChIKey: AKGHWTHFNUSTAW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 555.73, ALogP 5.44, HBA 8, HBD 1, PSA 70.59, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C(C)(C)NC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: FCNJOSSLYOOGCK-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 546.68, ALogP 2.58, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2cc3oc4ccccc4c3cc21
InChIKey: SEPLFNAXGPXJNC-LSCVHKIXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 309.39, ALogP 4.95, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1
InChIKey: IITDFLPWQNTSGH-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.61, ALogP 4.37, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cc(C)n(C)n3)cc(C)n2)n1
InChIKey: FKNQCOWEIPUROU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.38, ALogP 3.18, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CNC(=O)c1sc(C2=CCCCC2)cc1NC(N)=O
InChIKey: XOPSFGMSAADHGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.37, ALogP 2.56, HBA 3, HBD 3, PSA 84.22, QED 0.79
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)C1CC1)C4(C)C)C(=O)N2
InChIKey: ULBYQYRFMADZRV-SVKSSXNTSA-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-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 563.6, ALogP 0.49, HBA 7, HBD 3, PSA 157.7, QED 0.42
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)N)cc21
InChIKey: PNQUFLYTZKCTBF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.56, ALogP 3.18, HBA 5, HBD 2, PSA 93.25, QED 0.47
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3cccc(C#N)c3)cc2C(N)=O)c1
InChIKey: NOTIKRUIEDATRX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.38, ALogP 3.99, HBA 5, HBD 3, PSA 103.83, QED 0.64
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AJCFIXKSQZADIV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 940.07, ALogP 5.01, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): COc1ccccc1CCP(=O)(O)C(N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cccnc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: QNJJKMYVNNJKIG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.49, ALogP 4.18, HBA 5, HBD 2, PSA 108.47, QED 0.34
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCC1CCNCC1
InChIKey: URTZMFBLCRYKPC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.85, ALogP 3.24, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): CSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc2c(c1)[C@@H]1C[C@@H](N2)[C@H](O)CO1)Cc1nnn(C)n1
InChIKey: FMDPAGJRKNMBMI-RCTAOEEJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 592.73, ALogP 2.62, HBA 10, HBD 3, PSA 137.74, QED 0.34
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(F)c(F)c4)c3)sc12
InChIKey: JCZGGEIHUSBJHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 364.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.49, ALogP 5.81, HBA 4, HBD 4, PSA 98.91, QED 0.31
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)N3CC(F)C3)c2)n1
InChIKey: OIDFKBMTKPOBAS-VDZCTEQFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 640.72, ALogP 3.28, HBA 8, HBD 3, PSA 143.25, QED 0.17
Compound (SMILES): Cc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIKey: VHPDMXOIUFIAEH-QHCPKHFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.54, ALogP 5.24, HBA 9, HBD 1, PSA 89.7, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC
InChIKey: VXHKEDIHZHKAJW-SFQUDFHCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 576.61, ALogP 5.66, HBA 7, HBD 1, PSA 111.24, QED 0.15
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2ncc[nH]2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: NOHBZQQIHRILRX-NSHDSACASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.85, ALogP 2.92, HBA 5, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCSC2)c1
InChIKey: KJSDYGARHMMCOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.33, ALogP 2.4, HBA 5, HBD 0, PSA 55.84, QED 0.8