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

CHEMBL138845

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
Cc1cc(=O)oc2cc3oc4c(c3c(OCCCN(C)C)c12)CCCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138845
Phase Preclinical
Structure Type MOL
InChI Key ZYPPSQOHLDJPES-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.06
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO4
MW 355.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.47 5.165 3400.0 2
HeLa
CHEMBL399
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3400.0 nM 5.47 The compound was tested in vitro for growth inhibition against HL-60(human promy... 10543884
HeLa IC50 = 3700.0 nM 5.43 The compound was tested in vitro for growth inhibition against HeLa(human cervix... 10543884
HL-60 IC50 = 13800.0 nM 4.86 The compound was tested in vitro for growth inhibition against HL-60(human promy... 10543884

Literature References

PubMed DOI Target Context # Activities
10543884 10.1021/jm9910829 HeLa 2
10543884 10.1021/jm9910829 HL-60 2
10543884 10.1021/jm9910829 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine