lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC12CC(CNCc3cc4cnc(Cn5cc(-c6cccn7cncc67)nn5)cc4[nH]3)(C1)C2
InChIKey: OPKWWOFRAWVTQV-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.5, ALogP 3.5, HBA 7, HBD 2, PSA 88.72, QED 0.4
Compound (SMILES): c1cc(-c2ccc3occc3c2)cc(N2CCNCC2)n1
InChIKey: BRUNUGURQIJSRJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.34, ALogP 2.9, HBA 4, HBD 1, PSA 41.3, QED 0.78
Compound (SMILES): COCCN(C)C(=O)c1cn([C@@H]2O[C@H](COc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: PSVQANWPRLPWBI-PFPNGXIJSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.61, ALogP 2.17, HBA 11, HBD 2, PSA 141.09, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)c(Cl)c4)c(C(F)(F)F)nn23)c(OC(=O)[C@@H](N)CCCCN)c1
InChIKey: IQUGKIJNVNWMTM-SFHVURJKSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 593.39, ALogP 4.92, HBA 8, HBD 3, PSA 152.29, QED 0.15
Compound (SMILES): C#CCNC(=O)/C=C/c1cccc(OC)c1
InChIKey: JUTGGNVVGOIEGM-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 1.46, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CCN1CCN(Cc2c(OC)cc(C)[nH]c2=O)C(=O)c2c(Cl)c(-c3c(C)noc3C)cc(Cl)c21
InChIKey: AAKPSCQRIAUVSI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 505.4, ALogP 4.75, HBA 6, HBD 1, PSA 91.67, QED 0.54
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(-c4ccc(C)o4)c(=O)c23)C1
InChIKey: QLJIXYHURRRAKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 543.07, ALogP 4.95, HBA 8, HBD 1, PSA 97.44, QED 0.28
Compound (SMILES): CC(c1ccccc1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: GLKCQJUUCIBRTC-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.54, ALogP 3.39, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CN(C)CC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1
InChIKey: JFSVFJWBQVGWDK-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.32, ALogP 3.32, HBA 4, HBD 1, PSA 57.16, QED 0.73
Compound (SMILES): COc1ccc(CSc2nc(Sc3nnnn3CCN(C)C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: GHXLFEYDXGGWCS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 13.41 nM (pChEMBL 7.869999885559082)
Descriptors: MW 594.72, ALogP 4.04, HBA 14, HBD 0, PSA 133.33, QED 0.13
Compound (SMILES): O=C(NCC1CC(F)(F)C1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: QWDDXGFHLIBDJK-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.46, ALogP 5.98, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CNC(=O)c1cc(-c2ccco2)c(C(F)(F)F)cc1N
InChIKey: APQRBMPIKCJFHV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 284.24, ALogP 2.91, HBA 3, HBD 2, PSA 68.26, QED 0.83
Compound (SMILES): O=C(N[C@H]1CC[C@@H]1O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JUVJKBVILLACPS-OYUDYFSCSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C(C)(C)C)cc2)NC1=O
InChIKey: MUXQFSYRCBSGNN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 506.61, ALogP 5.22, HBA 8, HBD 4, PSA 135.09, QED 0.38
Compound (SMILES): CC(C)n1ccc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: RKOUNOMMFZAGFW-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 391.43, ALogP 4.02, HBA 6, HBD 4, PSA 116.06, QED 0.39
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@@H]3CC[C@H](O)C3)s2)c1
InChIKey: IGVYCVBUHQMNRZ-QNIAMRLHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.7, ALogP 4.6, HBA 6, HBD 5, PSA 85.42, QED 0.29
Compound (SMILES): CCN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: RPANRDIQVPPKGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Modulation of human 5HT2A expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 232.33, ALogP 2.38, HBA 3, HBD 1, PSA 28.4, QED 0.88
Compound (SMILES): Cc1ccc(N2CC(=O)N(Cc3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1C
InChIKey: DSDHEBGHCWJLQM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.42, ALogP 4.23, HBA 4, HBD 1, PSA 91.06, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1
InChIKey: WRCGBYNVBFVRTN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.38, ALogP 2.72, HBA 8, HBD 1, PSA 85.54, QED 0.75
Compound (SMILES): O=C(NCc1ccc2cc(CNCc3cn4ccccc4n3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: DKXCRAJRENEIRM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 477.53, ALogP 3.04, HBA 7, HBD 3, PSA 108.59, QED 0.33
Compound (SMILES): C=CC(=O)N1C[C@H]2C[C@@H]1CN2S(=O)(=O)c1ccc(N2CC(CN3CCC([C@@](CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)(OC)C2)cc1
InChIKey: HFHVSSGMYSWPIR-IXPKHDRGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 793.02, ALogP 4.07, HBA 9, HBD 1, PSA 114.97, QED 0.3
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)(C)OC/C=C\C[C@@H]([C@H](O)CNc2ccc(CC(=O)O)cc2)NC1=O
InChIKey: CSSIDGWPXKPAPN-JTSDAKNZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate measured after 90 mins by analytical HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 619.72, ALogP 0.29, HBA 9, HBD 8, PSA 229.41, QED 0.14
Compound (SMILES): O=C1NCCC1CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: PNVFDUYYKIFBHR-NJIVVBIYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.45, ALogP 4, HBA 2, HBD 3, PSA 73.99, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CC(C)C)[C@H](C)O)[C@@H](C)CC)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@H](C)O)[C@H](C)O)[C@H](C)O
InChIKey: HVXFXYAWHLXJOD-HSGHIKGASA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike protein receptor-binding domain by biolayer interferometry (BLI) assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3415.97
Compound (SMILES): COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: IQCHVVCQDZOLHI-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Affinity Phenotypic Cellular interaction: (Cell viability assay (CellTiter-Glo assay in NCI-H929 cells)) EUB0000255b CARM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.97, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): O=C1CCCc2c1cnn2C(=O)C1CC1
InChIKey: OHWQFNIZGCHAIR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 204.23, ALogP 1.45, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(C(F)(F)F)c2)cc(OC)c1O
InChIKey: KRGPQCATRZYGPZ-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.36, ALogP 4.23, HBA 5, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): CCCc1nnc(-c2cc3c(nc2C)[nH]c2c(C4CC4)cccc23)o1
InChIKey: NZKPNEZKGRFGOJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.41, ALogP 4.9, HBA 4, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)n1
InChIKey: OIRGRUQDHAWLTB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.56, ALogP 1.27, HBA 9, HBD 1, PSA 127.09, QED 0.48
Compound (SMILES): Cc1c(COc2ncnc(NCCNS(C)(=O)=O)n2)cccc1-c1ccccc1
InChIKey: UTWPCGWNSVLFLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.5, ALogP 2.39, HBA 7, HBD 2, PSA 106.1, QED 0.52
Compound (SMILES): O=C(N1CCC(O)(Cn2ccncc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: MOOBFKPWCOEWRR-BWDMCYIDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.57, ALogP 2.01, HBA 6, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O
InChIKey: YYGSISGTSGWHBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 683.79, ALogP 3.16, HBA 10, HBD 4, PSA 234.01, QED 0.06
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CCc2ccc3ccc(N4CCC4)nc3c2)O1
InChIKey: JVIQADCHPXESGR-TUNNFDKTSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.51, ALogP 3.05, HBA 8, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MMHHGVOPZPRVCB-MVAOLKBASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1519.78
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: MPUWQZBODXNWIK-CIPWDXRLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 3570.31
Compound (SMILES): COc1cc(/C=C/C(=O)N2C[C@H](Cc3cc(OC)c4c(c3)OCO4)N(C(C)=O)C[C@@H]2Cc2cc(OC)c3c(c2)OCO3)ccc1O
InChIKey: MUFACOOFEYQKDY-CJZHKSBQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 632.67, ALogP 3.8, HBA 10, HBD 1, PSA 125.46, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)C(C)(C)C)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DMELXOVEWUBBNG-HNNXBMFYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc[nH]c2n1
InChIKey: BRMJBKINVMDEDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (Trade mark), 2 mM dithiothreitol, pH 7.5] was used and adjusted at 4 μM substrate, 20 mM MgCl2 and 200 μm ATP to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the dephosphorylated BTK to 0.46 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 μL of the drug solution or a control solution (4% DMSO-assay buffer), 5 μL of the substrate mixture solution, and 10 μL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 2 hours, and then quenched by adding 60 μL of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.47, ALogP 4.02, HBA 6, HBD 3, PSA 109.82, QED 0.39
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(CCN(C)C)c5c(N)ncnc54)c3)cc2n1
InChIKey: WGTVOVAFDKBLGK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 467.58, ALogP 4.28, HBA 8, HBD 2, PSA 94.12, QED 0.35
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)CCS)cc1
InChIKey: OYOHPPXCVUVCOX-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.38, ALogP 0.12, HBA 5, HBD 5, PSA 125.14, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WRYFWSWPLXEAEH-PZHYQFSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1111.75
Compound (SMILES): COc1cc([C@H]2c3cccnc3C(=O)N3C[C@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2
InChIKey: ZBMKQSRDIGBNCO-KNKQGSTJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.49, ALogP 2.63, HBA 7, HBD 1, PSA 89.99, QED 0.6
Compound (SMILES): Cc1nnn(C)c1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1n2CC1CC1
InChIKey: JGBCNLLQYBSFLV-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.6, ALogP 3.66, HBA 7, HBD 1, PSA 108.27, QED 0.45
Compound (SMILES): C[C@@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)[C@H](F)c1nncn1C
InChIKey: GQVRIESWPBYISN-SGTLLEGYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.39, ALogP 4.81, HBA 4, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(Br)cc34)CC2)cc1
InChIKey: YBNPWOYOYCFQFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 641.7, ALogP 7.95, HBA 4, HBD 1, PSA 42.58, QED 0.13
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5C(F)(F)F)CC4)ccc3C2=O)C(=O)N1
InChIKey: SHBMSQSXKGUHIJ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.51, ALogP 3.85, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)C2(CCCC2)C1
InChIKey: KUEOBYLFCDJFEQ-JGHKVMFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.93, ALogP 4.16, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)cnc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIKey: MWYUMPIAXSKPRI-IRXDYDNUSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 472.55, ALogP 2.97, HBA 9, HBD 1, PSA 132.56, QED 0.62
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)c(C)c2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: YDBMSYAQKBJBQZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.48, ALogP 3.4, HBA 6, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3nc(Nc4ccccc4OC)ncc3C)[nH]c12
InChIKey: OFCZHXDIAWONMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.55, ALogP 3.32, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): COC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@@](C)(F)C(F)(F)c4nncn4C)c2)C3=O)C1
InChIKey: FVVUOSDYAZVBHJ-XMMPIXPASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 553.51, ALogP 4.8, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](C)C(=O)N[C@@H](CNC(=O)CCOCCOCCNC(=O)CCCC[C@@H]5SC[C@H]6NC(=O)N[C@@H]56)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: DBHUWSCFNOUPCN-PRFVQGLSSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki > 0.1285 nM (pChEMBL 9.890999794006348)
Descriptors: MW 1795.17
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cn(C(C)C)cn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: BZFZVWQXBGJSMQ-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.58, ALogP 3.72, HBA 11, HBD 3, PSA 138.16, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: CEPGKNIAVLZFAV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.47, ALogP 3.66, HBA 8, HBD 6, PSA 199.04, QED 0.16
Compound (SMILES): Cc1csc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)n1
InChIKey: JIOZKGZDCQTDDN-AOOOYVTPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.89, ALogP 3.2, HBA 8, HBD 2, PSA 111.61, QED 0.66
Compound (SMILES): Cc1cccnc1C(NC(=O)c1cc2c(F)ccc(C)c2[nH]1)C1CC1
InChIKey: IYOJRUQOOVAGRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.4, ALogP 4.2, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(F)c1F
InChIKey: UTXJRNYFFLUPMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.32, ALogP 2.59, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): CC(C)(O)COc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: JUZTVYKTSZTUME-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.65, ALogP 3.2, HBA 7, HBD 4, PSA 128.2, QED 0.38
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cccc(NC(C)=O)n1)CN(CC)C2
InChIKey: NVCBKIADYCXENW-IBVKSMDESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 100 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4ccc5c(c4)OCO5)n3)[nH]c12
InChIKey: PRZLEKLCDRWYFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 457.49, ALogP 2.66, HBA 6, HBD 2, PSA 109.44, QED 0.59
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2Cc3ncccc3C2=O)C2(CCCC2)C1
InChIKey: VPOOIQRVXAFVRI-RBFZIWAESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.48, ALogP 3.15, HBA 4, HBD 1, PSA 73.74, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QFNRDQJEQCTSJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 542.11, ALogP 4.63, HBA 9, HBD 2, PSA 85.86, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2Cl)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: AWLOJPVNUURASB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 492.37, ALogP 6.16, HBA 6, HBD 3, PSA 91.55, QED 0.32
Compound (SMILES): N[C@H]1C[C@@H](CO)[C@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
InChIKey: ZGUKBYAGUXPWLB-RMDSEJHCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.54, ALogP 6.7, HBA 3, HBD 3, PSA 83.55, QED 0.28
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](F)C4)cc(C4CC4)n3)c2)COC1
InChIKey: LPIUYFCEWHZPSZ-NRFANRHFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.58, ALogP 3.39, HBA 7, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccccc1
InChIKey: CNPWKHCKSWLLES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.26, ALogP 4.06, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): C[C@H](Cc1ncnn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: QHBDORBZUIMDFV-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.4, ALogP 4.34, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): CN1Cc2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2C1
InChIKey: IZQZJBRMQSLMRX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.57, ALogP 1.28, HBA 7, HBD 1, PSA 99.62, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2nnc(-c3cccnc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(Cl)cc3o2)N1
InChIKey: UMHJNQWDRMHPDG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 27280 nM (pChEMBL 4.559999942779541)
Descriptors: MW 577.46, ALogP 6.07, HBA 10, HBD 3, PSA 130.22, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZVAYMRVEHUMRDA-UFEZOMAVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1409.66
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2cccs2)Sc2ccccc21
InChIKey: GBXSJUUNMIJYJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 315.42, ALogP 4.03, HBA 4, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIKey: MZUHOFZPDUAMNB-AREMUKBSSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.54, ALogP 4.52, HBA 9, HBD 1, PSA 95.57, QED 0.38
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C3CC3)ncc2=O)C(C)(C)C1
InChIKey: XXVPVOAMTUPZIN-YDONVPIESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.61, ALogP 3.72, HBA 5, HBD 1, PSA 75.43, QED 0.75
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccn3)s2)cc1OC
InChIKey: VUXFZBTYCXVWMW-JDXGNMNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 713.64, ALogP 6.48, HBA 10, HBD 0, PSA 117.37, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(/C(=N/O)Nc3ccc(F)c(Br)c3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: DDURYBICOVLLRL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 584.53, ALogP 7.91, HBA 4, HBD 4, PSA 88.99, QED 0.09
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CCO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: KNFHVKLLEQLHDP-UTONBFNKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 565.76, ALogP 4.18, HBA 6, HBD 2, PSA 103.08, QED 0.48
Compound (SMILES): O=C(Nc1cccc(N2CCCCC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: YLZGTLAPVRJDIY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.68, ALogP 4.04, HBA 6, HBD 3, PSA 101.98, QED 0.49
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC(CO)CO)c2nc(N)ncc2c1
InChIKey: SQGLRKHUXRLUBD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.4, ALogP 2.05, HBA 7, HBD 5, PSA 124.52, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIKey: BSOULHYZJJKVGA-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.41, ALogP 3.68, HBA 4, HBD 1, PSA 71.93, QED 0.88
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cccc(OCCN(C)C)c1)c1ccccc1
InChIKey: NKOLPKFZWFUQIY-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cccnc5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: VTVZHJCIJRCVCK-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.52, ALogP 3.34, HBA 10, HBD 3, PSA 133.23, QED 0.32
Compound (SMILES): CC(=O)NCCNc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: LGWZTWZGNYPECF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.45, ALogP 2.97, HBA 6, HBD 2, PSA 89.03, QED 0.59
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: DIVRSKOBBRJMHO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 715.9, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): O=C(COc1ccc2ccccc2c1/C=C1\SC(=O)NC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QZBGUHPXVNINFZ-ODLFYWEKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.44, ALogP 4.09, HBA 7, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Br)cc3)n2)c1
InChIKey: APYMXPCWKMOFTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7751 nM (pChEMBL 5.110000133514404)
Descriptors: MW 555.48, ALogP 5.27, HBA 7, HBD 2, PSA 115.04, QED 0.17
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(-c3nccs3)ncnc12
InChIKey: WQLFBQWALYVTRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.4, ALogP 3.98, HBA 6, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3c(Cl)cccc3o2)N1
InChIKey: VQBFPWYZYZZVCY-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 537.36, ALogP 5.25, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): CCOC(=O)[C@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)OC)[C@@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)OC)C(=O)OCC
InChIKey: YRMAVMVZUXFPQI-VZNYXHRGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 692.73, ALogP 2.38, HBA 16, HBD 0, PSA 185.08, QED 0.1
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: ARSHLFAGIBAPNW-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 568.61, ALogP 4.21, HBA 10, HBD 2, PSA 118.68, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OJODUMIIQGIOJD-CSLZCNNUSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 61.94 nM (pChEMBL 7.210000038146973)
Descriptors: MW 915.15, ALogP -0.93, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3ccc4c(n3)CCC4)ncnc12
InChIKey: XQOCKOFGOPSZMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 361.47, ALogP 4.35, HBA 6, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): CN1CCN(c2cc(F)cc(Nc3ncc(-c4cccc(F)c4)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2)CC1
InChIKey: MIWFIZLZRBKGQU-XOSANVASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.61, ALogP 4.01, HBA 7, HBD 3, PSA 99.41, QED 0.4