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

CHEMBL5170006

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(C)[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170006
Phase Preclinical
Structure Type MOL
InChI Key SKMKYCZTOXYGQP-IBGZPJMESA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

565.6
MW (Da)
2.78
ALogP
8
HBA
3
HBD
151.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F3N7O4S
MW 565.58
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.11

Activity Summary

IC50 4 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.07 7.445 8.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.56 5.56 2750.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.43 5.43 3680.0 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 = 8.5 nM 8.07 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 150.0 nM 6.82 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2750.0 nM 5.56 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3680.0 nM 5.43 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 34672584

Literature References

PubMed DOI Target Context # Activities
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34672584 10.1021/acs.jmedchem.1c01153 ADMET 2
34672584 10.1021/acs.jmedchem.1c01153 Unchecked 2
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 3A4 1
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine