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Compound Detail

CHEMBL5764612

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CC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4nc(N)sc4c1)n3CCCCO2)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5764612
Phase Preclinical
Structure Type MOL
InChI Key ZDQGGZKNBBQCGI-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.85
ALogP
8
HBA
2
HBD
118.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22FN5O3S
MW 455.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

Ki 2 meas. best 10.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 10.31 10.31 0.0 1
Unchecked
CHEMBL612545
 Ki 10.31 10.31 0.0 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 Ki = 0.049 nM 10.31 p110alpha (alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Unchecked Ki = 0.049 nM 10.31 TBD: TBD -

Data from ChEMBL 36 via Core Engine