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

CHEMBL5416712

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
COc1cc(-c2nc3ccccc3[nH]2)ccc1OCC(=O)N1CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416712
Phase Preclinical
Structure Type MOL
InChI Key GNLKKVYDWDFIDA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.21
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O3
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-28
CHEMBL614919
 IC50 5.42 5.42 3820.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 3820.0 nM 5.42 Anticancer activity against human SK-MEL-28 cells assessed as inhibition in cell... 37797804
MCF7 IC50 = 7680.0 nM 5.12 Anticancer activity against human MCF7 cells assessed as inhibition in cell grow... 37797804

Literature References

PubMed DOI Target Context # Activities
37797804 10.1016/j.bmcl.2023.129494 HCT-116 1
37797804 10.1016/j.bmcl.2023.129494 B16-F10 1
37797804 10.1016/j.bmcl.2023.129494 A549 1
37797804 10.1016/j.bmcl.2023.129494 SK-MEL-28 1
37797804 10.1016/j.bmcl.2023.129494 MCF7 1
37797804 10.1016/j.bmcl.2023.129494 NRK-52E 1

Data from ChEMBL 36 via Core Engine