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Compound Detail

CHEMBL2391217

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COc1ccc(/C=C2/CN(C(=O)CC(=O)N3C/C(=C\c4ccc(OC)cc4)C(=O)/C(=C/c4ccc(OC)cc4)C3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391217
Phase Preclinical
Structure Type MOL
InChI Key RITMZQVHVITHEQ-MNORBEQHSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

738.8
MW (Da)
6.57
ALogP
8
HBA
0
HBD
111.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H42N2O8
MW 738.84
Aromatic Rings 4
Heavy Atoms 55
NP-Likeness -0.11

Activity Summary

IC50 5 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.22 7.22 60.0 1
HT-29
CHEMBL384
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 60.0 nM 7.22 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
HT-29 IC50 = 770.0 nM 6.11 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215

Literature References

PubMed DOI Target Context # Activities
23644215 10.1016/j.ejmech.2013.03.055 HCT-116 2
23644215 10.1016/j.ejmech.2013.03.055 HT-29 2
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 1
24657568 10.1016/j.ejmech.2014.03.009 CCRF-CEM 1
24657568 10.1016/j.ejmech.2014.03.009 HeLa 1
24657568 10.1016/j.ejmech.2014.03.009 L1210 1

Data from ChEMBL 36 via Core Engine