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Compound Detail

CHEMBL5842791

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Cc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5842791
Phase Preclinical
Structure Type MOL
InChI Key NAAHUBNZAXOSDG-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
3.64
ALogP
7
HBA
2
HBD
92.0
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 C20H20F3N5O3
MW 435.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.64

Activity Summary

Kd 5 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 Kd 9.05 9.05 0.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 7.24 7.24 58.0 1
Unchecked
CHEMBL612545
 Kd 6.17 6.17 669.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.39 5.39 4051.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.66 4.66 21691.0 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 = 0.9 nM 9.05 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 58.0 nM 7.24 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Unchecked Kd = 669.0 nM 6.17 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 4051.0 nM 5.39 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Serine/threonine-protein kinase mTOR Kd = 21691.0 nM 4.66 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -

Data from ChEMBL 36 via Core Engine