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

CHEMBL5206156

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)S(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206156
Phase Preclinical
Structure Type MOL
InChI Key SGRQFHRGTVOPPV-AWEZNQCLSA-N
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
2.81
ALogP
8
HBA
2
HBD
139.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O4S
MW 522.63
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.19

Activity Summary

IC50 6 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.38 7.835 4.2 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.15 6.15 714.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.02 6.02 952.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.46 5.46 3500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.43 5.43 3700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.33 mL.min-1.kg-1 Rattus norvegicus

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 = 4.2 nM 8.38 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 51.0 nM 7.29 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 714.0 nM 6.15 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 952.0 nM 6.02 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Cytochrome P450 2C9 IC50 = 3500.0 nM 5.46 Inhibition of CYP2C9 in human liver microsomes at 40 uM using diclofenac as subs... 34672584
Cytochrome P450 3A4 IC50 = 3700.0 nM 5.43 Inhibition of CYP3A4 in human liver microsomes at 40 uM using midazolam as subst... 34672584

Literature References

PubMed DOI Target Context # Activities
34672584 10.1021/acs.jmedchem.1c01153 ADMET 3
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 3A4 2
34672584 10.1021/acs.jmedchem.1c01153 Unchecked 2
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
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine