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

CHEMBL4461360

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
COc1ccc2c(c1)cc1n2CCCN2C(=O)c3ccccc3N(C)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461360
Phase Preclinical
Structure Type MOL
InChI Key TULXIJFJZKSLQJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.64
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.49

Activity Summary

IC50 3 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.5 4.5 32000.0 1
HCT-116
CHEMBL394
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31880942
HCT-116 IC50 = 56000.0 nM 4.25 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31880942

Literature References

PubMed DOI Target Context # Activities
31880942 10.1021/acs.jmedchem.9b01626 HCT-116 1
31880942 10.1021/acs.jmedchem.9b01626 MDA-MB-435 1
31880942 10.1021/acs.jmedchem.9b01626 A549 1

Data from ChEMBL 36 via Core Engine