lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: WMGRXWQMDYXLFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 635.09, ALogP 5.56, HBA 3, HBD 1, PSA 103.72, QED 0.23
Compound (SMILES): Cc1nc(NCc2ncccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MGEGGAFJSKMJJD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A expressed in human U2OS cells assessed as reduction in autophosphorylation at S520 residue incubated for 5 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.37, ALogP 3.06, HBA 6, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): Cc1cc(Nc2ccc(S)cc2)nc(-n2nc(C)cc2C)n1
InChIKey: XOIDQLMNLUVGJU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 3.62, HBA 6, HBD 2, PSA 55.63, QED 0.73
Compound (SMILES): NC(=O)c1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GZGVEODQORYVHU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.99, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNCCNC(=O)C1=C(C)NC(Nc2nc3ccc(F)cc3o2)=NC1c1ccccc1Cl
InChIKey: KOQSXTSLLBANAD-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 = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 456.91, ALogP 3.34, HBA 7, HBD 4, PSA 103.58, QED 0.42
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(OC(F)F)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: NWMHBGNWMAQFRY-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 483.52, ALogP 3.43, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CN(c1ccccc1)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIKey: DBZUKRGYKGSEPM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.73, ALogP 3.34, HBA 3, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: NONZLXFUBQFSBF-OXQOHEQNSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.54, ALogP 0.86, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1C[C@H]1CCCc1ccccc1
InChIKey: ZBFDUMDBYXSXQL-BRSBDYLESA-N
Target: Mitofusin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95140
Assay: Activation of human Mitofusin-2 expressed in MEF cells assessed as enhancement of mitochondrial elongation and polarization measured after 48 hrs by Hoechst staining based confocal microscopy analysis
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 301.43, ALogP 3.07, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)n2cc3c(n2)CCC(Br)C3=O)c1
InChIKey: NOJQPVMLGKIFKM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.19, ALogP 2.77, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIKey: LSBWIAKFVFQASP-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 120.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 580.61, ALogP 5.77, HBA 8, HBD 2, PSA 105.4, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3CCC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: LJXOGOYJBBOEHE-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 545.66, ALogP 4.77, HBA 6, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): CC(=O)OCC(=O)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIKey: TYMKZJNWJJHJNC-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 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.35, ALogP 4.35, HBA 4, HBD 2, PSA 74.43, QED 0.57
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2cn(CC(=O)O)c3ccccc23)cc1Cl
InChIKey: BZOCUYKWYVYJRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 > 6640 nM (pChEMBL 5.177999973297119)
Descriptors: MW 402.83, ALogP 3.58, HBA 5, HBD 2, PSA 89.79, QED 0.63
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)n(CC5CC5)ccc4c3)ncc2C(F)(F)F)CC1
InChIKey: OBZSRMYVQKOCFK-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 472.52, ALogP 4.65, HBA 7, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(NC2COC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VLPOCWMXKCSTND-CQSZACIVSA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.48, ALogP 4.15, HBA 6, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5ccc6[nH]ncc6c5)nc43)CC2)c1
InChIKey: FWZNLMWXVXMKER-GLRZTSSQSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 2797 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.55, ALogP 4.33, HBA 8, HBD 3, PSA 136.63, QED 0.34
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LYYRCFQLSIHZSG-PRXAMGSTSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 431.41, ALogP 2.71, HBA 3, HBD 4, PSA 108.21, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3(C(=O)O)CC3)cc2F)N1CC(C)(C)F
InChIKey: AAIKXFHGTOZKQZ-QKFKETGDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.52, ALogP 5.56, HBA 3, HBD 3, PSA 68.36, QED 0.44
Compound (SMILES): CC(C)(OCCO)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: NHIGQXGQGYGCKG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 513.33, ALogP 2.17, HBA 11, HBD 4, PSA 155.74, QED 0.14
Compound (SMILES): CCOc1cc2cn(Cc3nn(CC(=O)O)c(=O)c4ccccc34)nc2cc1Cl
InChIKey: KYOMWVNVTYMNQQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 412.83, ALogP 2.93, HBA 7, HBD 1, PSA 99.24, QED 0.52
Compound (SMILES): Cn1ccnc1-c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: ZDBPBEKQMLSHRU-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 521.69, ALogP 4.8, HBA 6, HBD 2, PSA 96.33, QED 0.49
Compound (SMILES): COc1cc(N(Cc2ccccc2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: CNECXTQFTCGMIA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.68, ALogP 5.39, HBA 7, HBD 2, PSA 107.53, QED 0.21
Compound (SMILES): CCOc1cc2[nH]c(Cc3nn(CC(=O)O)c(=O)c4ccccc34)nc2cc1Cl
InChIKey: RFSMQDIXCQWEPL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.83, ALogP 3, HBA 6, HBD 2, PSA 110.1, QED 0.5
Compound (SMILES): COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/C(F)(F)F)CC3)c3ncnc(N)c23)c1
InChIKey: YISJWEXLNFHRNW-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.58, ALogP 3.53, HBA 9, HBD 1, PSA 111.63, QED 0.3
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(N)=O
InChIKey: CBQRCLUCCSTZED-IUPNPMBJSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 911.67, ALogP -3.9, HBA 21, HBD 12, PSA 438.98, QED 0.04
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: GMMXBVCRHOZFEY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.48, ALogP 3.2, HBA 10, HBD 3, PSA 155.18, QED 0.33
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: BPBDCOLBZYWXHD-LRHLLKFHSA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 706.62, ALogP 7.02, HBA 8, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): N#Cc1ncc(F)cc1-c1cn(Cc2ccc3cc(CNCC4CCC4)[nH]c3c2)nn1
InChIKey: NMGYMKHSSFBFDP-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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 415.48, ALogP 3.77, HBA 6, HBD 2, PSA 95.21, QED 0.48
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Cl)cn12)c1ccc(Cl)cc1
InChIKey: LUIGTAXUAFMPQZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.28, ALogP 5.62, HBA 4, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): N#Cc1ncc(Cl)cc1-c1cn(Cc2ccc3cc(CNCC4CCC4)[nH]c3c2)nn1
InChIKey: HUODOKZLAUIXJF-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 = 71.04 nM (pChEMBL 7.150000095367432)
Descriptors: MW 431.93, ALogP 4.28, HBA 6, HBD 2, PSA 95.21, QED 0.45
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(C#N)c2)n1
InChIKey: VJPHWQIOSDEUON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.35, ALogP 3.6, HBA 5, HBD 1, PSA 85.39, QED 0.8
Compound (SMILES): COC(=O)/C=C/c1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: OCCHSWRJEGGMLV-AATRIKPKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from mouse adenosine A3 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.53, ALogP 5.01, HBA 7, HBD 1, PSA 94.07, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: JDRNGJPVFXAAMU-FZXPNKAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1301.31
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1
InChIKey: NGAFLUZXUYXFBC-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 594.52, ALogP 5.45, HBA 8, HBD 2, PSA 138.83, QED 0.16
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc(Cl)cc2)Sc2ccccc21
InChIKey: JKDKSIPDFWUKSW-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.84, ALogP 4.62, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: NRCHBBREXXOGQF-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.6, ALogP 2.04, HBA 10, HBD 1, PSA 108.72, QED 0.5
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2cccc(C(=O)O)c2)nc1C
InChIKey: ORAYKQHOKFKGQM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 2.74, HBA 4, HBD 3, PSA 104.21, QED 0.81
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cccc(Cl)c1C#N
InChIKey: PQUMAGWYIIMCIQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.83, ALogP 2.97, HBA 6, HBD 2, PSA 113.38, QED 0.56
Compound (SMILES): COc1cc([C@H]2c3ccccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: XXMYEEZJCBJUQK-XLIONFOSSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.41, ALogP 2.71, HBA 5, HBD 0, PSA 68.31, QED 0.79
Compound (SMILES): Cc1cc(-c2ccnc(Cl)c2)cnc1OC[C@@](C)(N)CC(C)C
InChIKey: HJNRYIZUGRFONS-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.86, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1ccc2c(c1)CN([C@H](CO)c1cccc(Cl)c1)C2=O
InChIKey: CIKYSAPYCYZJDM-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 474.95, ALogP 4.27, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): Cc1c2c(c(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OCCCCCCCC(=O)NO)n1C)CCCCC2=O
InChIKey: LYHODAWVJTVENH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 618.75, ALogP 3.74, HBA 9, HBD 3, PSA 156.27, QED 0.13
Compound (SMILES): COCCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(C)(=O)=O)CC4)c3c2)C1
InChIKey: PPAMMKUZNHEYRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 583.78, ALogP 2.73, HBA 7, HBD 2, PSA 109.9, QED 0.35
Compound (SMILES): NNC(=O)COc1ccc2c3c(c(=O)oc2c1Br)CCCC3
InChIKey: RTRWFJZCXWFRIK-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.2, ALogP 1.8, HBA 5, HBD 2, PSA 94.56, QED 0.37
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(O)cccc3s2)CC1
InChIKey: ABUNTRPXGOPULO-AOOOYVTPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.92, ALogP 3.75, HBA 9, HBD 3, PSA 131.84, QED 0.41
Compound (SMILES): CNCc1ccc2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)c(F)c3)C4)c2n1
InChIKey: HEOQERSEIJCNOJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 546.58, ALogP 3.32, HBA 9, HBD 2, PSA 134.34, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)nc(N)nc1-c1ccc2c(c1)OCO2
InChIKey: XWCRWBCXMPOZKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 334.31, ALogP 3.13, HBA 6, HBD 1, PSA 94.05, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: YXIRXVUZVMTPDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.81, ALogP 10.25, HBA 3, HBD 2, PSA 58.2, QED 0.14
Compound (SMILES): CCCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIKey: VOCBDLTYNJFADK-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.85, ALogP 3.72, HBA 7, HBD 3, PSA 120.04, QED 0.53
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)c3ccccc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: DIXNDMSCYYXFHT-AREMUKBSSA-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 563.7, ALogP 5.34, HBA 5, HBD 1, PSA 82.85, QED 0.31
Compound (SMILES): Cl.Cl.NC1=N[C@@]2(c3cccs3)CN(c3ncccn3)C[C@H]2CS1
InChIKey: LSGLQMSNAUWSBD-UROSVOJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.44, ALogP 1.93, HBA 7, HBD 1, PSA 67.4, QED 0.92
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: MSGWWGYWYARIQO-PKMDPOOCSA-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 513.64, ALogP 3.28, HBA 6, HBD 2, PSA 90.7, QED 0.56
Compound (SMILES): CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccccc1
InChIKey: GFWJHRQPQKLTHW-HMVFGEFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 1.83, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCS)cc1
InChIKey: DPDZXBQRRCDSGO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 239.3, ALogP 1.73, HBA 4, HBD 2, PSA 55.4, QED 0.62
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1F)c1cccnc1N1CCC2(CC1)CC2
InChIKey: SRUJJWILWZLRKN-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 457.57, ALogP 4.57, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@@H]1C
InChIKey: LVZZNRAHJDTKAL-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.5, ALogP 2.43, HBA 5, HBD 1, PSA 78.41, QED 0.66
Compound (SMILES): CC(C)Nc1c(-c2cn(C3CCNCC3)nn2)cnc2c1[nH]c1cc(C#N)ccc12
InChIKey: SMMCMYVAAGAINB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL- IPTSPITTTYFFFKKK peptide as substrate in presence of ATP incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 400.49, ALogP 3.59, HBA 7, HBD 3, PSA 107.24, QED 0.48
Compound (SMILES): COc1cc(-c2ccc(O)cc2)cc2cnc(N)nc12
InChIKey: XMZXPVWZSUCWOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 267.29, ALogP 2.59, HBA 5, HBD 2, PSA 81.26, QED 0.75
Compound (SMILES): O=C(N1CCC(O)(Cn2ccc3ccncc3c2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: VVRZDOSTELBVHV-GMMLNUAGSA-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 501.63, ALogP 3.16, HBA 6, HBD 2, PSA 90.7, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YVHKUYODJVMAHY-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 582.65, ALogP 3.53, HBA 8, HBD 3, PSA 127.76, QED 0.43
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: OEIXJPAIZADICN-CZNDPXEESA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 1 uM after 5 days by Cell Titer-Glo luminescence assay
Measurement: IC50 = 341.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ALBVMYQCJCKFAG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.45, ALogP 4.27, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CCOCC3)CC2)c1
InChIKey: UWEIGMKLULHIFI-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 574.75, ALogP 3.39, HBA 9, HBD 4, PSA 145.78, QED 0.37
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3cccnc3)ncc2=O)C2(CCCC2)C1
InChIKey: PUMNMTXBEYWVLG-DMDVIOLWSA-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 492.66, ALogP 4.44, HBA 6, HBD 1, PSA 88.32, QED 0.64
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nccnc4c3)n2)nc1)N1CCNCC1
InChIKey: VOWPPENXFJCQKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.45, ALogP 2.41, HBA 8, HBD 2, PSA 108.82, QED 0.51
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2-c2ccc(C(F)(F)F)cc2)c1
InChIKey: OVTXPVVQWJMGFI-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 565.62, ALogP 4.67, HBA 7, HBD 4, PSA 133.31, QED 0.31
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(C(F)(F)F)c3)nn12
InChIKey: RSHCGQDRLUEKNW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.28, ALogP 2.59, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): C=C(C)c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIKey: TZUVVMJMXZOTPU-GOSISDBHSA-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 395.5, ALogP 2.82, HBA 5, HBD 1, PSA 75.43, QED 0.82
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(Cl)cc1F
InChIKey: APVCUKKQQJRKKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.66, ALogP 4.25, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): Cc1cccnc1C(NC(=O)c1cc2cc(F)cc(C)c2[nH]1)C1CC1
InChIKey: QIDFIJWFEVSKGM-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 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.4, ALogP 4.2, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1ccc2c(c1O)S(=O)(=O)CCC2
InChIKey: VDYLCJAMPLRHNH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.28, ALogP 3.52, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccccc1)CC2=O
InChIKey: WZSJHPLGMXDPQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.38, ALogP 4.44, HBA 4, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): CC(CC1CCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCCCC3)c(-c3ccccc3)cc2=O)CC1
InChIKey: YFLWMLRVIMMVHZ-UHFFFAOYSA-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 519.69, ALogP 4.32, HBA 5, HBD 1, PSA 82.85, QED 0.59
Compound (SMILES): C=C(c1ccccc1)[C@H]1CN2C(=O)c3ccncc3[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CN1
InChIKey: MOWWAPPUHRKMJW-RQTOMXEWSA-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.51, ALogP 3.46, HBA 6, HBD 1, PSA 72.92, QED 0.65
Compound (SMILES): CN(CCO)C(=O)c1ccc(OCc2cncc(-n3cc(-c4ccn(C)n4)c4c(N)ncnc43)c2)cc1N
InChIKey: CZWHSLGNYFGNTI-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 513.56, ALogP 2.02, HBA 11, HBD 3, PSA 163.23, QED 0.26
Compound (SMILES): CC(=O)OCC(=O)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2ccc(C(F)(F)F)cc2C=O)C1
InChIKey: FEJRNIHWASZTRN-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 528.31, ALogP 5.01, HBA 6, HBD 1, PSA 88.07, QED 0.44
Compound (SMILES): C[C@H](CC1CC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: CVRHKJTZTXWULA-CUXXENAFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 493.65, ALogP 3.64, HBA 5, HBD 1, PSA 82.85, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JBWXSYIBVVEFFT-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1490.76
Compound (SMILES): COc1ccccc1Oc1nccc(-c2c(-c3ccc(I)cc3)ncn2C2CCNCC2)n1
InChIKey: HQHMLCVIDPWSSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.4, ALogP 5.34, HBA 7, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: QJPKDFKCNQOERN-ZTTXAYQISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 803.92, ALogP 0.7, HBA 11, HBD 6, PSA 257.04, QED 0.17
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: TXFALORVHGHNIZ-KBCNZALWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) assay. The SARS-CoV-2 3CLpro assay measures the activity of full-length SARS-CoV-2 3CL protease to cleave a synthetic fluorogenic substrate peptide with the following sequence: Dabcyl-KTSAVLQ-SGFRKME-Edans modelled on a consensus peptide (V. Grum-Tokars et al. Evaluating the 3C-like protease activity of SARS-coronavirus: recommendations for standardized assays for drug discovery. Virus Research 133 (2008) 63-73). The fluorescence of the cleaved Edans peptide (excitation 340 nm/emission 490 nm) is measured using a fluorescence intensity protocol on a Flexstation reader (Molecular Devices). The fluorescent signal is reduced in the present of PF-835231, a potent inhibitor of SARS-CoV-2 3CLpro. The assay reaction buffer contained 20 mM Tris-HCl (pH 7.3), 100 nM NaCl, 1 mM EDTA and 25 μM peptide substrate. Enzyme reactions were initiated with the addition of 15 nM SARS-CoV-2 3CL protease and allowed to proceed for 60 minutes at 23° C. Percent inhibition or activity was calculated based on control wells containing no compound (0% inhibition/100% activity) and a control compound (100% inhibition/0% activity). IC50 values were generated using a four-parameter fit model using ABASE software (IDBS). Ki values were fit to the Morrison equation with the enzyme concentration parameter fixed to 15 nM, the Km parameter fixed to 14 μM and the substrate concentration parameter fixed to 25 μM using ABASE software (IDBS).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.56, ALogP 0.77, HBA 6, HBD 3, PSA 140.63, QED 0.53
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NC2COC2)nc1N1CCC2(CC1)CC2
InChIKey: AXSAHNFCYFWKGJ-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 510.66, ALogP 4.24, HBA 7, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): COCCNC(=O)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: FLNSZPSGBYDYIC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 569.71, ALogP 3.79, HBA 9, HBD 2, PSA 130.59, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CCC[C@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIKey: WBDQMPJXWVVDEU-XZOQPEGZSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.72, ALogP 4.12, HBA 7, HBD 4, PSA 123.66, QED 0.42
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)CS(=O)(=O)CC3)CC1
InChIKey: IBVLGEDAFCCDRL-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 481.99, ALogP 2.36, HBA 10, HBD 2, PSA 145.75, QED 0.54
Compound (SMILES): c1cc2c(s1)[C@H](CN1CCCC1)OCC2
InChIKey: FWJXTGZOPGGPFU-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 7198 nM (pChEMBL 5.139999866485596)
Descriptors: MW 223.34, ALogP 2.46, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIKey: OWZSSTHDQSTULI-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 338.5, ALogP 5.08, HBA 3, HBD 1, PSA 48.14, QED 0.77