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Compound Detail

CHEMBL3984086

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CC1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(S(C)(=O)=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3984086
Phase Preclinical
Structure Type MOL
InChI Key ROYQBLPXACEGTQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
0.14
ALogP
10
HBA
1
HBD
130.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N8O3S
MW 460.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

Ki 1 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 10.82 10.82 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha Ki = 0.015 nM 10.82 Biochemical Assay: PI3KA_Act: Genes encoding for full length p110alpha and p85al... -

Data from ChEMBL 36 via Core Engine