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

CHEMBL5220797

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
CCCC(=O)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5220797
Phase Preclinical
Structure Type MOL
InChI Key XONQULPHGPRGFL-CYTLCNBWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

651.6
MW (Da)
6.00
ALogP
9
HBA
1
HBD
94.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36Cl2N6O4
MW 651.60
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.52 5.52 2990.0 1
HepG2
CHEMBL395
 IC50 5.0 5.0 9930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2990.0 nM 5.52 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36184028
HepG2 IC50 = 9930.0 nM 5.0 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36184028

Literature References

PubMed DOI Target Context # Activities
36184028 10.1016/j.bmcl.2022.129011 A549 1
36184028 10.1016/j.bmcl.2022.129011 HepG2 1
36184028 10.1016/j.bmcl.2022.129011 L02 1

Data from ChEMBL 36 via Core Engine