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

CHEMBL3950327

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
COc1cnc(CN2CCC(c3ccc4[nH]c(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)nc4c3)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950327
Phase Preclinical
Structure Type MOL
InChI Key WTVQQXGHNYQSSQ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

593.6
MW (Da)
4.72
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34F3N7O2
MW 593.65
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.35

Activity Summary

IC50 4 meas. best 7.92
EC50 2 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-AMP-activated protein kinase catalytic subunit alpha-2
CHEMBL2116
 EC50 8.08 7.985 8.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.92 7.425 12.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-AMP-activated protein kinase catalytic subunit alpha-2 EC50 = 8.3 nM 8.08 Activation Assay: In order to make MDA-MB-453 cell become 15000 cells per well, ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 12.0 nM 7.92 Cell Proliferation Inhibition Assay: In order to make human PIK3 CA mutation-pos... -
5'-AMP-activated protein kinase catalytic subunit alpha-2 EC50 = 13.0 nM 7.89 Activation Assay: In order to make MDA-MB-453 cell become 15000 cells per well, ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 26.0 nM 7.58 Cell Proliferation Inhibition Assay: In order to make human PIK3 CA mutation-pos... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 75.0 nM 7.12 Inhibitory Assay: Human PIK3CA mutation-positive breast cancer cell line MDA-MB-... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 83.0 nM 7.08 Inhibitory Assay: Human PIK3CA mutation-positive breast cancer cell line MDA-MB-... -

Data from ChEMBL 36 via Core Engine