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Compound Detail

CHEMBL4097432

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C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccnn4C)cc3n2)C[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097432
Phase Preclinical
Structure Type MOL
InChI Key SZQTVWKSEJRBCV-OKILXGFUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.54
ALogP
9
HBA
0
HBD
68.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O2S
MW 414.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.91 5.91 1242.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 1242.0 nM 5.91 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