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Compound Detail

CHEMBL6049412

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Cc1nc2c(C(=O)O)cc(N3CCOC(C)C3)nn2c1Cc1cccc(C(F)(F)F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6049412
Phase Preclinical
Structure Type MOL
InChI Key OEXRZSGNIZQQKL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
3.88
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N4O3
MW 448.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

Kd 5 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 Kd 8.6 8.6 2.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 7.08 7.08 83.0 1
Unchecked
CHEMBL612545
 Kd 5.68 5.68 2089.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.26 5.26 5495.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.67 4.67 21380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta Kd = 2.5 nM 8.6 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 83.0 nM 7.08 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Unchecked Kd = 2089.0 nM 5.68 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 5495.0 nM 5.26 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Serine/threonine-protein kinase mTOR Kd = 21380.0 nM 4.67 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -

Data from ChEMBL 36 via Core Engine