lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)NCC(N)=O
InChIKey: LCMPJODVRWZXLL-LJQANCHMSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Antagonist activity at human NPFF1 receptor expressed in HEK293 cells assessed as rightward shift of the dose dependent curve of (S)-N1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-yl)-2-((S)-1-((S)-2-((S)-4-amino-2-((S)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamido)-4-oxobutanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)pentanediamide
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.52, ALogP 0.47, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human whole blood assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)cc3)nc2c1
InChIKey: UZWCUBDJHDWTFV-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT BD2 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.04, ALogP 4.03, HBA 8, HBD 2, PSA 109.02, QED 0.33
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to human CLK1 assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 2.607 nM (pChEMBL 8.579999923706055)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1DR (unknown origin)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: KDSLANAJQYLHMO-INIZCTEOSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4KA (unknown origin) assessed as reduction in substrate phosphorylation by FRET Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.71, ALogP 3.05, HBA 9, HBD 3, PSA 142.62, QED 0.42
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: LBOIADDVPDKMAV-YVQQOERGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1124.27
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using Midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UKUQNPULUQDCMS-XFQWPLCWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN35428 from human DAT expressed in HEK cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 799.77, ALogP 4.66, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: MLOKHGQUCOEVIY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of NanoLuc-fused CSF1R (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.56, ALogP 2.31, HBA 8, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GYZYRFUWOYTGJA-IXKZDAGASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1152.32
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human MAP2K4 by radiometric PanQinase activity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of his9-tagged BRD4-BD1 (unknown origin) preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.55, ALogP 3.83, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F
InChIKey: XKYAKCQZMYWSSE-CHAGWJKLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-BRWVUGGUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HT-29 cells by TRAP assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2
InChIKey: UPLKJPLAVVLRRJ-JTFWLEIXSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18505
Assay: Antagonist activity at human GABAB1b receptor expressed in RBL cells preincubated for 5 mins followed by 3-APMPA addition by microplate analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1861.92
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
InChIKey: JDJOUBVVSQDIRC-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.47, ALogP 4.71, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of PARP12 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MILNGRIOFATLCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3R (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.86, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in human whole blood assessed as inhibition of ODN2216 stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to human GSK-3beta assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 1762.17 nM (pChEMBL 5.75)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1ER (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: KDSLANAJQYLHMO-INIZCTEOSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KB (unknown origin) assessed as reduction in substrate phosphorylation by FRET Adapta assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 582.71, ALogP 3.05, HBA 9, HBD 3, PSA 142.62, QED 0.42
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: LBOIADDVPDKMAV-YVQQOERGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1124.27
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: MLOKHGQUCOEVIY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of NanoLuc-fused TYK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.31, HBA 8, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human TIE2 by radiometric PanQinase activity assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human his tagged BRD4-BD2 using Histone H4 peptide (1-21) K5/8/12/16Ac as substrate preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.55, ALogP 3.83, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F
InChIKey: XKYAKCQZMYWSSE-CHAGWJKLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-BRWVUGGUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW-620 cells by TRAP assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
InChIKey: JDJOUBVVSQDIRC-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.47, ALogP 4.71, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MILNGRIOFATLCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.86, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in human whole blood assessed as inhibition of LPS stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2AR (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as reduction in H3K36me3 incubated for 3 days by in-cell western assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human MST4 by radiometric PanQinase activity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of his9-tagged BRD2-BD2 (unknown origin) preincubated for 30 mins followed by addition of biotinylated peptide and measured after 30 mins by Alphascreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.55, ALogP 3.83, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
InChIKey: JDJOUBVVSQDIRC-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.47, ALogP 4.71, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MILNGRIOFATLCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.86, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at mouse TLR7 expressed in human whole blood assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of MMSET (953 to 1240 residues) (unknown origin) by Alpha Screen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]Ac-CoA addition and measured after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of human MELK by radiometric PanQinase activity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2CR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK1 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3R (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of full length C-terminal nanoLuc-tagged human MAP4K5 (KHS1) expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin)
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Inhibition of full length C-terminal nanoLuc-tagged human NLK expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin)
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase N3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P5Z2
Assay: Inhibition of full length C-terminal nanoLuc-tagged human PKN3 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of full length C-terminal nanoLuc-tagged human TIE2 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of full length nanoLuc-tagged human MST4 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of GST-tagged human SIK2 autophosphorylation measured after 30 mins in presence of [gamma33P]ATP by Western blot analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Cellular target engagement assay with: SIK2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4158 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Cellular target engagement assay with: SIK2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Cellular target engagement assay with: SIK3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Cellular target engagement assay with: SIK3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Cellular target engagement assay with: SIK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001107a SIK3
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001107a SIK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001107a SIK1
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Affinity Biochemical interaction: (Radiometric 33PanQinase Assay ) EUB0001107a SIK3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Affinity Biochemical interaction: (Radiometric 33PanQinase Assay ) EUB0001107a SIK2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Affinity Biochemical interaction: (Radiometric 33PanQinase Assay ) EUB0001107a SIK1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a MELK
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a NLK
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001107a NLK
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a MAP4K5
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001107a MAP4K5
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a PAK1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a PAK2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a PAK3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a STK26
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001107a STK26
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a MAP2K4
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a TEK
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001107a TEK
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase N3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P5Z2
Assay: Selectivity interaction (33PanQinase Assay (Reaction Biology)) EUB0001107a PKN3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase N3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P5Z2
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001107a PKN3
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: HRKCERYJQXATNH-XMMPIXPASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.54, ALogP 4.58, HBA 6, HBD 2, PSA 74.17, QED 0.63
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2
InChIKey: UPLKJPLAVVLRRJ-JTFWLEIXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1861.92
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
InChIKey: JDJOUBVVSQDIRC-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.47, ALogP 4.71, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCCC5)ncc4F)cc3n2)CC1
InChIKey: HUNWQLBOLVYRMW-RUZDIDTESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.56, ALogP 4.06, HBA 7, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2
InChIKey: UPLKJPLAVVLRRJ-JTFWLEIXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1861.92