Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4468887

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)c1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468887
Phase Preclinical
Structure Type MOL
InChI Key OTKLZWHHJGCPLN-KRWDZBQOSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
3.56
ALogP
8
HBA
1
HBD
101.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN7O2
MW 459.90
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.3 8.3 5.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.22 8.22 6.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 IC50 6.85 6.85 142.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5.0 nM 8.3 Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ... 31033293
PI3-kinase p110-delta/p85-alpha IC50 = 6.0 nM 8.22 Inhibition of N-terminal His6-tagged recombinant full length human p110delta/unt... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 21.0 nM 7.68 Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman ... 31033293
Unchecked IC50 = 142.0 nM 6.85 Inhibition of PI3Kgamma in rat RAW264.7 cells assessed as reduction in C5a-stimu... 31033293

Literature References

PubMed DOI Target Context # Activities
31033293 10.1021/acs.jmedchem.8b02014 Unchecked 3
31033293 10.1021/acs.jmedchem.8b02014 ADMET 2
31033293 10.1021/acs.jmedchem.8b02014 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31033293 10.1021/acs.jmedchem.8b02014 PI3-kinase p110-delta/p85-alpha 1
31033293 10.1021/acs.jmedchem.8b02014 PI3K p110 beta/p85 alpha 1
31033293 10.1021/acs.jmedchem.8b02014 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31033293 10.1021/acs.jmedchem.8b02014 PI3-kinase p110-alpha/p85-alpha 1

Data from ChEMBL 36 via Core Engine