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Compound Detail

CHEMBL4066277

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CS(=O)(=O)N1CCN(Cc2cc3nc(N4CCOCC4)nc(N4CCOCC4)c3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066277
Phase Preclinical
Structure Type MOL
InChI Key UNPZETDLJLTYRE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
0.44
ALogP
10
HBA
0
HBD
91.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N6O4S2
MW 482.63
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.32 5.32 4817.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 4817.0 nM 5.32 Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha... 28409639

Literature References

PubMed DOI Target Context # Activities
28409639 10.1021/acs.jmedchem.7b00357 PI3-kinase p110-alpha/p85-alpha 1
28409639 10.1021/acs.jmedchem.7b00357 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine