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

CHEMBL3780540

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
COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4cccc5cccnc45)nn3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780540
Phase Preclinical
Structure Type MOL
InChI Key JLTUAKAHAAACPD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
5.01
ALogP
8
HBA
0
HBD
74.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31N5O3
MW 521.62
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.42 5.42 3790.0 1
K562
CHEMBL385
 IC50 4.55 4.55 28020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3790.0 nM 5.42 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
K562 IC50 = 28020.0 nM 4.55 Cytotoxicity against human K562 cells assessed as cell viability after 48 hrs by... 27073052

Literature References

PubMed DOI Target Context # Activities
27073052 10.1016/j.bmc.2016.03.065 Unchecked 2
27073052 10.1016/j.bmc.2016.03.065 K562 1
27073052 10.1016/j.bmc.2016.03.065 ADMET 1

Data from ChEMBL 36 via Core Engine