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Compound Detail

CHEMBL6018217

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COc1ccc([C@@H]2OC(=O)N(c3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)n3)[C@H]2CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6018217
Phase Preclinical
Structure Type MOL
InChI Key HCGYTLSSUHSQGE-HKUYNNGSSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

547.5
MW (Da)
2.44
ALogP
11
HBA
2
HBD
149.1
PSA (Ų)
0.47
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24F3N7O5
MW 547.49
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.65

Activity Summary

IC50 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 8.22 7.85 6.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.15 8.15 7.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL5169092
 IC50 7.13 7.13 74.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 5.0 nM 8.3 Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... -
Unchecked IC50 = 6.0 nM 8.22 AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7.0 nM 8.15 Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection... -
Unchecked IC50 = 33.0 nM 7.48 AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 74.0 nM 7.13 AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin El... -
Serine/threonine-protein kinase mTOR IC50 = 850.0 nM 6.07 Biochemical Assay for mTOR: TR-FRET assays for protein kinases uses a long-lifet... -

Data from ChEMBL 36 via Core Engine