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

CHEMBL400440

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
CCC1CCN(c2cc(C(=O)/C=C/c3ccccc3)c(OC)cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400440
Phase Preclinical
Structure Type MOL
InChI Key SYYNJNVZIMSNSG-ZHACJKMWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
5.23
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO3
MW 379.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.32 5.32 4800.0 1
HCT-116
CHEMBL394
 IC50 5.11 5.11 7700.0 1
ADMET
CHEMBL612558
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human HCT116 cells 17804245
ADMET IC50 = 17500.0 nM 4.76 Antiproliferative activity against human CCL186 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1

Data from ChEMBL 36 via Core Engine