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Compound Detail

CHEMBL1765714

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O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765714
Phase Preclinical
Structure Type MOL
InChI Key GDVQGEPAYBCRBS-UHFFFAOYSA-N
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
5.09
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H12F4N4O
MW 424.36
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

EC50 2 meas. best 7.46
IC50 2 meas. best 7.72
Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.72 7.72 19.2 1
Serine/threonine-protein kinase mTOR
CHEMBL1255165
 EC50 7.46 7.46 35.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.6 6.6 252.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.27 6.27 532.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 EC50 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19.2 nM 7.72 Inhibition of human mTOR complex 1 after 30 mins by FRET assay 21322566
Serine/threonine-protein kinase mTOR EC50 = 35.0 nM 7.46 Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at T... 21322566
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 252.0 nM 6.6 Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regener... 30095246
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 532.0 nM 6.27 Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regener... 30095246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform EC50 = 1250.0 nM 5.9 Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed... 21322566

Literature References

PubMed DOI Target Context # Activities
30095246 10.1021/acs.jmedchem.7b01847 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 7
21322566 10.1021/jm101520v Unchecked 1
21322566 10.1021/jm101520v Serine/threonine-protein kinase mTOR 1
21322566 10.1021/jm101520v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30095246 10.1021/acs.jmedchem.7b01847 Glycogen synthase kinase-3 beta 1
30095246 10.1021/acs.jmedchem.7b01847 Serine/threonine-protein kinase mTOR 1
30095246 10.1021/acs.jmedchem.7b01847 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30095246 10.1021/acs.jmedchem.7b01847 Phosphatidylinositol 4-kinase beta 1
30095246 10.1021/acs.jmedchem.7b01847 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
30095246 10.1021/acs.jmedchem.7b01847 Dual specificity protein kinase CLK1 1
30095246 10.1021/acs.jmedchem.7b01847 Dual specificity protein kinase CLK3 1
30095246 10.1021/acs.jmedchem.7b01847 Glycogen synthase kinase-3 alpha 1

Data from ChEMBL 36 via Core Engine