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

CHEMBL52837

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
Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCC(=O)OCc4ccccc4)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52837
Phase Preclinical
Structure Type MOL
InChI Key AERHULSJDMNIAZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

594.7
MW (Da)
5.69
ALogP
8
HBA
1
HBD
102.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H38N4O5
MW 594.71
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 7.23 7.23 58.4 1
L1210
CHEMBL386
 IC50 6.96 6.96 108.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 58.4 nM 7.23 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 108.8 nM 6.96 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224

Literature References

PubMed DOI Target Context # Activities
10377224 10.1021/jm981093m Mus musculus 5
10377224 10.1021/jm981093m L1210 1
10377224 10.1021/jm981093m B16 1

Data from ChEMBL 36 via Core Engine