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

CHEMBL4866311

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
Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866311
Phase Preclinical
Structure Type MOL
InChI Key YBMKGRHRGCAQDY-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
1.27
ALogP
8
HBA
3
HBD
136.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N6O3S
MW 402.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.50

Activity Summary

IC50 7 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.75 5.75 1800.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.21 5.21 6180.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.2 5.2 6300.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.18 5.18 6600.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.12 5.12 7500.0 1
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 25.0 mL.min-1.g-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 = 1800.0 nM 5.75 Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1800.0 nM 5.75 TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6180.0 nM 5.21 TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6300.0 nM 5.2 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -
Serine/threonine-protein kinase mTOR IC50 = 6600.0 nM 5.18 Lanthascreen Kinase Binding Assay for mTOR (G): Binding Assays are based on the ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7500.0 nM 5.12 Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s... 34384024
Unchecked IC50 = 7500.0 nM 5.12 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -

Literature References

PubMed DOI Target Context # Activities
34384024 10.1021/acs.jmedchem.1c00986 ADMET 2
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34384024 10.1021/acs.jmedchem.1c00986 No relevant target 1

Data from ChEMBL 36 via Core Engine