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Compound Detail

CHEMBL3586675

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COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(C)C)cn4)sc3C2)c1

Basic Information

ChEMBL ID CHEMBL3586675
Phase Preclinical
Structure Type MOL
InChI Key LXBHWFWHYWJUPX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
3.33
ALogP
8
HBA
2
HBD
97.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N7O2S
MW 455.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.94

Activity Summary

Ki 1 meas. best 10.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
Ki 10.47 10.47 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
26121481 10.1021/acs.jmedchem.5b00498 Unchecked 3
26121481 10.1021/acs.jmedchem.5b00498 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine