lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: GKXNWNROIDJGLM-NSPYISDASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.82, ALogP 2.46, HBA 8, HBD 1, PSA 98.72, QED 0.52
Compound (SMILES): COc1ccc(C2=C/C(=C/c3ccc(O)cc3O)C(=O)O2)cc1
InChIKey: ZOHPXEDJWXZOLY-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human Neutrophil using arachidonic acid as substrate preincubated with compound for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.31, ALogP 3.09, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: MCXDNBPJOWXIOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 703.89, ALogP 4.6, HBA 10, HBD 2, PSA 148.29, QED 0.2
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ARXQHWQZSIQLPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.44, ALogP 2.28, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)cc2oc1=O
InChIKey: LFRNDFOAHFDPOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 525.33, ALogP 2.4, HBA 8, HBD 2, PSA 155, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Cl)c1
InChIKey: YGNRYCNTKYZEBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 408.82, ALogP 2.11, HBA 6, HBD 2, PSA 128.7, QED 0.62
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: MJKYPWHGNIXWCL-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 2'-Fluo-AHC-c-di-GMP from wildtype human STING expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 692.48, ALogP -0.65, HBA 19, HBD 6, PSA 300.19, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VYPOUZXLIJISCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 525, ALogP 2.84, HBA 6, HBD 2, PSA 144.07, QED 0.41
Compound (SMILES): CCc1oc2cccc(I)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CIPAOTDUDSOTHT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 643.98, ALogP 5.75, HBA 3, HBD 1, PSA 50.44, QED 0.29
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)OCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RNYRZTGVWAOSPG-ZIPWGJHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 182.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 606.76, ALogP 6.84, HBA 6, HBD 1, PSA 69.26, QED 0.3
Compound (SMILES): COc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: KWCUYDDWUFSZAY-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.56, ALogP 4.67, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)oc2c1
InChIKey: XUENCDRKKKZBMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 439.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.27, ALogP 2.46, HBA 6, HBD 2, PSA 128.7, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: FHIQMBSQIFIQKQ-PPUGGXLSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.89, ALogP 4.09, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCOC3=O)c1)O2
InChIKey: MWTPYVIPXYCVFA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 337.34, ALogP 2.42, HBA 6, HBD 0, PSA 84.68, QED 0.85
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)c(OC)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XFYGZKXJXFGWPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Qpatch automatic patch clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 554.63, ALogP 6.41, HBA 6, HBD 2, PSA 80.26, QED 0.27
Compound (SMILES): C[C@H]1CN(C)CC[C@@H]1NC(=O)C1(Cc2ccc(Cl)cc2)CC1
InChIKey: VKOPNKGPBJIKFH-BBRMVZONSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 320.86, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: YGALVRQYIBVKNK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.61, ALogP 4.35, HBA 4, HBD 5, PSA 119.56, QED 0.21
Compound (SMILES): CC(C)=NOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: TVPVVOZJWDJNDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 325.17, ALogP 2.19, HBA 5, HBD 1, PSA 98.82, QED 0.52
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(C3CCN(C)CC3)nc21
InChIKey: LQVPTJNUZOETOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 514.63, ALogP 3.3, HBA 9, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(OC)c(OC)c4)cc3F)ncnc2cc1OC
InChIKey: KMKBUYYRCPBFME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 561.57, ALogP 5.08, HBA 8, HBD 3, PSA 132.93, QED 0.22
Compound (SMILES): c1cc(-c2c[nH]c3cc4cnccc4cc23)ccn1
InChIKey: DFIYULDPYGDCHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCN)nn3)CN2C1=O
InChIKey: JTEJZABLGYDSAQ-SQASVEABSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1201.4
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: VFOKXJOBQKIDOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 689.86, ALogP 4.21, HBA 10, HBD 2, PSA 148.29, QED 0.22
Compound (SMILES): COc1ccc(CCCC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(NC(=O)CCC(C)C)cc34)c(F)c2)cc1
InChIKey: JCAYMJTWAGRUIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.65, ALogP 6.91, HBA 7, HBD 2, PSA 111.67, QED 0.18
Compound (SMILES): CCc1oc2cccc(C)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: HFUGXSSKYVYMPF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.12, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.36
Compound (SMILES): C[C@@H]1CC(=O)N[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: FVGNGBFMDMZVAZ-RRKBLQRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.63, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C1NCCc2cccc(c2)Nc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: GPHRKSXWBMZFEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.4, ALogP 3.13, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIKey: JFXASAFVUQVGEW-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 362.45, ALogP 3.71, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@]2(C)N(C)C1=O
InChIKey: KTJSBBYASUXVPB-AUXRXHMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.66, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OCc1ccccc1
InChIKey: OAMIWFLGCBPSGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 672.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 577.64, ALogP 3.69, HBA 10, HBD 3, PSA 177.52, QED 0.19
Compound (SMILES): CC1CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2ccccc21
InChIKey: BSEWJAUNCMNRKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.8, ALogP 3.63, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: RHCDLLXHPFKAGP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 394.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.56, ALogP 5.96, HBA 6, HBD 2, PSA 102.44, QED 0.25
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(F)c1)NC2(C)C
InChIKey: MOLNYTDXFMAFGT-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: SDYBIXYMGRIVKU-HWKANZROSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 520.59, ALogP 6.11, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGlu5 transfected in HEK293 cells by IP-one HTRF assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCC)CC2)c(C(N)=O)c1O
InChIKey: LHZJDQKOCOLSNK-DLBZAZTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.53, ALogP 5.43, HBA 3, HBD 3, PSA 83.55, QED 0.55
Compound (SMILES): Cc1cnc2nc1Nc1cc([nH]n1)C(=O)NCCc1ccc(cc1)N2
InChIKey: PSWCPQJFTNFMCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 36970 nM (pChEMBL 4.429999828338623)
Descriptors: MW 335.37, ALogP 2.28, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Nc3ccccc3[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)ccc2c1
InChIKey: WENODHPYJNLWBH-AKTNVOMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 684.88, ALogP 7.99, HBA 6, HBD 1, PSA 69.26, QED 0.19
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)N[C@@]3(C)CC[C@H]21
InChIKey: WBQWOIVATJNHEC-DDKMDXNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 408.59, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)C4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: GQZSSHYSGPXJLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 708.89, ALogP 4.33, HBA 10, HBD 2, PSA 134.46, QED 0.22
Compound (SMILES): CN(C)CCNc1cncc(-c2cccc(/C=C3\SC(=S)NC3=O)c2)n1
InChIKey: MWIKBSDMSGLIJY-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.52, ALogP 2.61, HBA 7, HBD 2, PSA 70.15, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5nc(C)ccc45)cc23)c(F)c1
InChIKey: FVQSVXQLBLFBJI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 5.37, HBA 5, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: IFPUQYWBUKZKKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 315.7 nM (pChEMBL 6.5)
Descriptors: MW 516.57, ALogP 6.27, HBA 6, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(Cl)c2)c(Cl)cc1Cl
InChIKey: KTTISXIPINXGRG-FBCYGCLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 407.66, ALogP 3.49, HBA 5, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C(C)(C)C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: SMUWQHVFXRNAMW-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 503.61, ALogP 2.5, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cn1
InChIKey: FZJOOMLXWWDHHV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-RHKK(Acetyl)-AMC peptide as fluorogenic substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.51, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C(=O)O)ccc3n12
InChIKey: WGLHMIASSDPWJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Evaluation of BRD4 binding inhibition ability: The following experiment was performed to evaluate the ability of [1,2,4]triazolo[4,3-a]quinoxaline derivative of the present invention to inhibit the interaction between BRD4 (BD1+BD2) bromodomain, one of BET protein family, and tetraacetylated histone H4 peptide.The compound was serially diluted at the ratio of 1:5 in assay buffer from 10 mM stock in DMSO (initial concentration: 100 μM) on white OptiPlate-384 (PerkinElmer). A mixture comprising 100 nM GST-BRD4 (BD1+BD2) and 100 nM biotinylated acetyl-histone H4 (Lys5,8,12,16) peptide was prepared in assay buffer (50 mM HEPES pH 7.4; 25 mM NaCl; 0.05% Tween 20; 0.1% bovine serum albumin (BSA); 10 mM dithiothreitol (DTT)). After adding 6 μl of the mixture to the diluent, 6 μl of the pre-mixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads (PerkinElmer, 10 μg/ml in assay buffer, respectively) was added thereto. The samples were incubated in the dark at room temperature for 30 minutes (shaking at 300 rpm). Then, the signals were measured with PerkinElmer Envision HTS Multilabel Reader using an alpha screen protocol of PerkinElmer. Each plate contained the negative control in which biotinylated acetyl-histone H4 peptide and GST-BRD4 (BD1+BD2) were replaced by assay buffer. In the case of using the software GraphPad Prism for calculation, the negative control point was input as a low standard value. The positive control (probe molecule l-BET762 containing protein/peptide mixture) proceeded to pipetting. IC50 value was determined by using GraphPad Prism 3.03 software (or an updated version thereof).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.47, ALogP 3, HBA 8, HBD 3, PSA 130.74, QED 0.5
Compound (SMILES): CCn1cc(-c2ccc(C)cc2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: DVYVSTMPCPXIIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 577.62, ALogP 7.03, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP11 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1Br
InChIKey: KRAYLQVJPUMBPE-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of full length EPHA4 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.38, ALogP 3.75, HBA 7, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): Cc1nn([C@H](C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@H]12
InChIKey: PRBWKAHBBPZNNA-AIFQOJHVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of [35S]GTPgammaS binding preincubated for 10 mins followed by [35S]GTPgammaS binding and measured after 60 mins by TopCount NXT analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: WIQBEPAALNQBFG-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SCXWLSZGLSLHDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 558.56, ALogP 3.21, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: WYDRXCRHZXCROL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 679.85, ALogP 5.18, HBA 9, HBD 2, PSA 131.22, QED 0.21
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ccco1
InChIKey: CKSXBOBZGXBJBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.45, ALogP 4.09, HBA 6, HBD 1, PSA 76.05, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCN)c3ccccc32)c2cc(Br)ccc21.Cl
InChIKey: WEYYQKHQJAPQEZ-CMBBICFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-CoV-2 main protease incubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.26, ALogP 2.64, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(CCCNC(=N)N)nn3)CN2C1=O
InChIKey: KPFZSXDUVZTNAQ-DCSPQAIFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1257.47
Compound (SMILES): CC(C)NC(=O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: DLTIJXDCEGNJEW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Affinity Biochemical interaction: (fluorescence polarisation assay, inhibition of enzyme activity) EUB0002577a PDE4D
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.32, ALogP 3.22, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1CN(C)CC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-OIEUEQSUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells incubated for 30 mins by FluxOR dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: WPFCVJDCVIKHGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 162.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 517.55, ALogP 2.53, HBA 10, HBD 2, PSA 131.04, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: KFWWZVVPUJJYJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 543.58, ALogP 3.06, HBA 10, HBD 2, PSA 131.04, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)O)S/C2=N/N=C/c2c(C)ccc(C(C)C)c2O)cc1
InChIKey: ACTXCQHXPKCRIZ-IMSXMHJPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) fluorescence based analysis
Measurement: IC50 = 13990 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.54, ALogP 4.15, HBA 7, HBD 2, PSA 111.79, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(-n4ccnc4C)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: UGVHUUTVPLIEGT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF-1R autophosphorylation in mouse RAW264.7 cells preincubated for 6 hrs followed by CSF-1 addition and measured after 20 mins by ELISA
Measurement: IC50 ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: GUJZSSQTXMYMRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.44, ALogP 1.63, HBA 8, HBD 2, PSA 155, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: PXERSONYQKALBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 503.6, ALogP 2.26, HBA 6, HBD 3, PSA 146.87, QED 0.36
Compound (SMILES): N#Cc1c[nH]c2cc3cnccc3cc12
InChIKey: UHSYUXJDTQLOMQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 193.21, ALogP 2.59, HBA 2, HBD 1, PSA 52.47, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4Cl)c3)n2)CC1
InChIKey: QRVJVTAVMDZGBU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 500.93, ALogP 3.84, HBA 7, HBD 1, PSA 93.01, QED 0.57
Compound (SMILES): COc1cc(SCC(F)(F)C(F)F)c(OC)cc1CCN.Cl
InChIKey: WHNHKJUUYXAYHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 327.34, ALogP 3.2, HBA 4, HBD 1, PSA 44.48, QED 0.59
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: YBAPZJOPFSGUQY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in baculovirus infected insect cells using luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by luminescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.3, ALogP 3.52, HBA 8, HBD 3, PSA 156.21, QED 0.37
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCN)c2n1
InChIKey: GRHLTGBIOGHCBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 420.9, ALogP 3.48, HBA 7, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: OCLXYEAGJPJYDU-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 15 mins by mass spectrometry analysis
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)cc(F)c1)NC2(C)C
InChIKey: FUJCLFTZQQVDRV-WQVCFCJDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: FJDNVBRFENJLBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.39, ALogP 2.86, HBA 8, HBD 3, PSA 159.06, QED 0.33
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: FWENCTJTILIUOZ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 498.33, ALogP 5.26, HBA 3, HBD 2, PSA 69.22, QED 0.51
Compound (SMILES): O=c1cc(-c2cn(Cc3ccccc3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: BMIWEBKOGMVKTC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXgamma using LPC16:0 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.4, ALogP 4.87, HBA 5, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(=O)ccoc3c2)cc1
InChIKey: MBVWGVDBVATASW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 331.35, ALogP 2.02, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C#N)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: ODJYOEFFPIQYEF-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 530.56, ALogP 1.9, HBA 9, HBD 2, PSA 144.09, QED 0.35
Compound (SMILES): Cc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: QYHRZIQZKYOZPD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.42, ALogP 4.72, HBA 5, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: QXWVBDLDSADHIQ-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.39, ALogP 2.04, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): N#Cc1ccccc1/C=N/OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: GODKSMIAYMONRS-DNTJNYDQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.23, ALogP 2.7, HBA 6, HBD 1, PSA 122.61, QED 0.48
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1
InChIKey: CHCRNUSFDLTSCW-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.5, ALogP 1.58, HBA 7, HBD 2, PSA 111.07, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QSFWINATQNXDQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 373.82, ALogP 0.74, HBA 5, HBD 3, PSA 127.59, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: AEXDPZXFHZHUDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.97, ALogP 3.72, HBA 9, HBD 1, PSA 121.58, QED 0.41
Compound (SMILES): CS(=O)(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIKey: NZWODLBLFAENKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 441.53, ALogP 0.83, HBA 6, HBD 3, PSA 146.87, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: JGROXKKMPXLGHO-QYDYLWNGSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Competitive tight binding inhibition of recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 716.93, ALogP 4.11, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-VHSXEESVSA-N
Target: Xanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9M5
Assay: Binding affinity to Escherichia coli XGPRT by spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): Cl.O=C(Cc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: KFALWJRSZDUZMB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) expressed in CHO cell membrane incubated for 1.5 hrs by scintillation counter method
Measurement: EC50 = 302.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.55, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: UAFDMWGGQQODTL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372 residues)/His-tagged cyclinT1 (1 to 726 residues) expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 541.72, ALogP 3.63, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): O=C(NO)c1cccc(-n2cc(CSc3ccccc3)nn2)c1
InChIKey: OFSHXPSPXVRDMH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.38, ALogP 2.68, HBA 6, HBD 2, PSA 80.04, QED 0.43