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Compound Detail

CHEMBL4447129

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Nc1ncc(-c2cc(N3CCOCC3)nc(N3C[C@H]4OCCO[C@@H]4C3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447129
Phase Preclinical
Structure Type MOL
InChI Key YCOXBRCRFGGEGB-HUUCEWRRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
-0.04
ALogP
10
HBA
1
HBD
111.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N7O3
MW 385.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.89 6.89 128.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 128.0 nM 6.89 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973

Literature References

PubMed DOI Target Context # Activities
27427973 10.1021/acs.jmedchem.6b00235 Unchecked 1

Data from ChEMBL 36 via Core Engine