lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization preincubated for 30 mins followed by heating at 52 degree C for 3 mins by CETSA-based Western blot analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HBQMROYUNHRFSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 740.21, ALogP 7.54, HBA 9, HBD 1, PSA 98.16, QED 0.14
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)cs2)s1
InChIKey: ALKUEFQXLXYBPP-NWDGAFQWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a reaction solution (50 mM Tris-HCl (pH 8.0), 0.1% BSA, 1 mM DTT) containing LSD1 enzyme, and the mixture was reacted at room temperature for 60 min. Biotin-histone H3 mono methylated K4 peptide solution (NH2-ART(me-K)QTARKSTGGKAPRKQLAGGK(Biotin)-CONH2) was added to start the reaction. After reaction at room temperature for 5 min, 2-PCPA solution was added to terminate the reaction. A detection solution (800 mM potassium fluoride, 0.1% BSA) containing europium-labeled anti-histone H3 antibody (Wako Pure Chemical Industries, Ltd.) and Streptavidin-XL665 (Cisbio) was further added, and the mixture was left standing for 60 min. A time-resolved fluorescence (excitation 320 nm, emission 615 nm, 665 nm) was measured by Envision (PerkinElmer). The LSD1 inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1−(test compound count−blank)÷(control−blank))×100The count of the LSD1 enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and LSD1 enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.47, ALogP 3.16, HBA 6, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of PASK (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
InChIKey: IKZPPFXCBWIVPC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
InChIKey: QRUAIHIOEIIASP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.2, ALogP 4.4, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): CS(=O)(=O)O.Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O
InChIKey: DKTINRPQDJMJSR-PPHPATTJSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length human N-terminal GST-HIS6-tagged PIM3 expressed in sf9 cells by flashplate based radiometric 33pan-quinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.39, ALogP 2.1, HBA 7, HBD 3, PSA 134.07, QED 0.41
Compound (SMILES): CC1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1
InChIKey: WBCONKPHYUGGFA-XYOKQWHBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in HEK293 cells coexpressing full length human EGFP-tau protein assessed as reduction in tau-Thr212 phosphorylation incubated overnight by immunofluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of Haspin (unknown origin)
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin)
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: SPOXLGWYPOBCPZ-OEAKJJBVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.52, ALogP 5.24, HBA 3, HBD 1, PSA 61.39, QED 0.4
Compound (SMILES): O=C(O)CCN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: USPGQEVDVWVOTF-BUVRLJJBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.55, ALogP 5.07, HBA 4, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: BYMHEMITBJZMDH-MFKUBSTISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.6, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-ISGJEAITSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21
InChIKey: AXXQTTPUMYEBOV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.55, ALogP 5.21, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)c1
InChIKey: HDJKZMBKHFPSSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)cc1
InChIKey: GPWYEGZCLUSIDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 22060 nM (pChEMBL 4.659999847412109)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): C=CCNC(=O)Nc1cncc2nc(-c3ccccc3)cnc12
InChIKey: ROVFNLCGTHSKOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 3, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): Fc1ccc(Nc2cncc3nc(-c4ccccc4)cnc23)cc1Cl
InChIKey: IUZVIJYTCSDYGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 350.78, ALogP 5.23, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)cncc3n2)cc1
InChIKey: VAIRWATWZQOTMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)cc1
InChIKey: FOGGTLYHDTZVPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)c1
InChIKey: SNSKMGFZGTWQSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MVWVWWBAONWJOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCNC(=O)Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: WALGXADGJIZYNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.83, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: SZVCJSVITVKTQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 4.42, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: ZEYJXRCHEFTSTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MKYBMEVSJFNENA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccc3nc(-c4ccccc4)cnc23)cc1
InChIKey: LEZPQBWEYFVLLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 31510 nM (pChEMBL 4.5)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: XKTJJUVGORXSKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: UXNGTVMJGBIVEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: PQROQALKBIJILZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: SIQKTWQNQGTCLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COc1cccc(Nc2cc3nc(-c4ccccc4)cnc3cn2)c1
InChIKey: WDUHSVJZBUZHNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCCCC5)cc4)cc3n2)cc1
InChIKey: IPMWRJCOSJLTQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 23110 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n2)cc1
InChIKey: NFYWVJCAMOJHHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): c1ccc(-c2cnc3cc(Nc4ccc(N5CCCCC5)cc4)ncc3n2)cc1
InChIKey: BYHRBRFVUCUWQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 27210 nM (pChEMBL 4.570000171661377)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: AXJTYBJJTVPELP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: UMKXZBLGOSKWKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4cc(OC)ccc4OC)c3n2)cc1
InChIKey: UOJSYTFKPYHYHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.43, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: RTYGBULZXQMRLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: IKUXHAZDRPCANL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): c1ccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)cc1
InChIKey: SZPJDPHRQQQTIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)c1
InChIKey: LMDPZAOXFSVSKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal His6-tagged human recombinant Yes expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 L267E mutant (unknown origin) using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-HUQPAIQZSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: ZBUQQUJRHVSUJI-CWBDRXANSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)cs2)s1
InChIKey: ALKUEFQXLXYBPP-NWDGAFQWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition Assay: A test compound dissolved in DMSO was added by to a reaction solution (50 mM Tris-HCl (pH 8.0), 0.1% BSA, 1 mM DTT) containing LSD1 enzyme, and the mixture was reacted at room temperature for 60 min. Biotin-histone H3 mono methylated K4 peptide solution (NH2-ART(me-K)QTARKSTGGKAPRKQLAGGK(Biotin)-CONH2) was added to start the reaction. After reaction at room temperature for 5 min, 2-PCPA solution was added to terminate the reaction. A detection solution (800 mM potassium fluoride, 0.1% BSA) containing europium-labeled anti-histone H3 antibody (Wako Pure Chemical Industries, Ltd.) and Streptavidin-XL665 (Cisbio) was further added, and the mixture was left standing for 60 min. A time-resolved fluorescence (excitation 320 nm, emission 615 nm, 665 nm) was measured by Envision (PerkinElmer).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.47, ALogP 3.16, HBA 6, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8-dependent WNT signalling in human LS174T cells in absence of WNT ligand
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
InChIKey: IKZPPFXCBWIVPC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human recombinant RIPK2 (1 to 317 residues) expressed in Sf21 insect cells using MBP as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CS(=O)(=O)O.Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O
InChIKey: DKTINRPQDJMJSR-PPHPATTJSA-N
Target: Dual serine/threonine and tyrosine protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XUX3
Assay: Inhibition of human RIPK5 by flashplate based radiometric 33pan-quinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.39, ALogP 2.1, HBA 7, HBD 3, PSA 134.07, QED 0.41
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: SPOXLGWYPOBCPZ-OEAKJJBVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.52, ALogP 5.24, HBA 3, HBD 1, PSA 61.39, QED 0.4
Compound (SMILES): O=C(O)CCN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: USPGQEVDVWVOTF-BUVRLJJBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 498.55, ALogP 5.07, HBA 4, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: BYMHEMITBJZMDH-MFKUBSTISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.6, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-ISGJEAITSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21
InChIKey: AXXQTTPUMYEBOV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor (unknown origin) by Gal4-based luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.55, ALogP 5.21, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG-tagged human PRMT6 expressed in HEK293 cells assessed as reduction in H3R2 global methylation incubated for 20 hrs by Western blot method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-HUQPAIQZSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 48380 nM (pChEMBL 4.320000171661377)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: ZBUQQUJRHVSUJI-CWBDRXANSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human TPA assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y9
Assay: Inhibition of mouse LXRalpha
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8-dependent WNT signalling in human LS174T cells in presence of WNT3a ligand
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
InChIKey: IKZPPFXCBWIVPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using PGT as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CS(=O)(=O)O.Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O
InChIKey: DKTINRPQDJMJSR-PPHPATTJSA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: Inhibition of human N-terminal FLAG, C-terminal HIS8-tagged TLK1 expressed in sf9 cells by flashplate based radiometric 33pan-quinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.39, ALogP 2.1, HBA 7, HBD 3, PSA 134.07, QED 0.41
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of Haspin (unknown origin)
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Binding affinity to Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells by ITC method
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: ZBUQQUJRHVSUJI-CWBDRXANSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 29730 nM (pChEMBL 4.5269999504089355)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Affinity Biochemical interaction: (inhibition of dGTP substrate hydrolysis, use malachite green to measure absorbance from released inorganic phosphate) EUB0000089c NUDT1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of human FXR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8-mediated STAT1 phosphorylation at serine727 in human SW620 cells harboring APC mutant
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 43450 nM (pChEMBL 4.360000133514404)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Affinity Biochemical interaction: (PPiLight Inorganic Pyrophosphate assay, 2-OHdATP as substrate) EUB0000089c NUDT1
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of full length recombinant human GST-tagged CLK4 expressed in baculovirus expression system by lantha screen kinase binding assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescence-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropanamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAO-A and MAO-B activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in duplicate within the same experiment.Briefly, a fixed amount of MAO (0.25 ug for MAO-A and 0.5 ug for MAO-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of at least eight 3-fold serial dilutions each. Clorgyline and Deprenyl (Sigma Aldrich) was used as a control for specific inhibition of MAO-A and MAO-B respectively. After leaving the enzyme(s) interacting with the inhibitor, KM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. in the dark. The oxidative deamination of the substrate was stopped by adding 50 uL of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure levels of fluorescence produced in the absence and/or in the presence of inhibitor. The maximum of oxidative deamination activity was obtained by measuring the amount of 4-hydroxyquinoline formed from kynuramine deamination in the absence of inhibitor and corrected for background fluorescence in the absence of MAO enzymes. The IC50 values of each inhibitor were calculated with GraphPad Prism Software.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Affinity Biochemical interaction: (PPiLight Inorganic Pyrophosphate assay, 8-oxodGTP as substrate) EUB0000089c NUDT1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of human RXRalpha
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in HEK293 cells coexpressing full length human EGFP-tau protein assessed as reduction in tau-Thr212 phosphorylation incubated overnight by immunofluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescence-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropanamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAO-A and MAO-B activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in duplicate within the same experiment.Briefly, a fixed amount of MAO (0.25 ug for MAO-A and 0.5 ug for MAO-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of at least eight 3-fold serial dilutions each. Clorgyline and Deprenyl (Sigma Aldrich) was used as a control for specific inhibition of MAO-A and MAO-B respectively. After leaving the enzyme(s) interacting with the inhibitor, KM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. in the dark. The oxidative deamination of the substrate was stopped by adding 50 uL of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure levels of fluorescence produced in the absence and/or in the presence of inhibitor. The maximum of oxidative deamination activity was obtained by measuring the amount of 4-hydroxyquinoline formed from kynuramine deamination in the absence of inhibitor and corrected for background fluorescence in the absence of MAO enzymes. The IC50 values of each inhibitor were calculated with GraphPad Prism Software.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of N-terminal His-tagged full-length recombinant human MTH1 (1 to 156 residues) expressed in Escherichia coli using 8-oxo-dGTP as substrate preincubated for 20 mins followed by substrate addition measured after 60 mins by bioluminescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91