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

CHEMBL3694399

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
COc1ccccc1-c1cc(N(C)C(=O)[C@@H]2CCCNC2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3694399
Phase Preclinical
Structure Type MOL
InChI Key LLVLXDYXPDNWEX-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.11
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O2
MW 326.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 10.0 nM 8.0 In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well F... -

Data from ChEMBL 36 via Core Engine