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Compound Detail

CHEMBL5832370

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Nc1ncc(-c2cc(N3C(=O)O[C@@H](c4ccc(OCCCO)cc4)[C@@H]3CO)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5832370
Phase Preclinical
Structure Type MOL
InChI Key DCBRPTMPTRRLGM-FPOVZHCZSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

591.5
MW (Da)
2.19
ALogP
12
HBA
3
HBD
169.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28F3N7O6
MW 591.55
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.59

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.275 4.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.22 8.22 6.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.15 8.15 7.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL5169092
 IC50 7.34 7.34 46.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6.0 nM 8.22 Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7.0 nM 8.15 Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... -
Unchecked IC50 = 7.0 nM 8.15 AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 46.0 nM 7.34 AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... -
Serine/threonine-protein kinase mTOR IC50 = 490.0 nM 6.31 Biochemical Assay for mTOR: TR-FRET assays for protein kinases uses a long-lifet... -

Data from ChEMBL 36 via Core Engine