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Compound Detail

CHEMBL2313433

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COc1ccc2cc3[n+](cc2c1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313433
Phase Preclinical
Structure Type MOL
InChI Key LLGAPBSGBSSBCC-SAJZDXHPSA-M
Parent Compound CHEMBL2365998
Active Moiety CHEMBL2365998
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.7
MW (Da)
7.89
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.20
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 C34H40BrNO4
MW 606.60
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 1.59

Activity Summary

IC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.1 6.89 80.0 2
HT-29
CHEMBL384
 IC50 6.57 6.155 270.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 80.0 nM 7.1 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23182088
HepG2 IC50 = 210.0 nM 6.68 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 23182088
HT-29 IC50 = 270.0 nM 6.57 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 23182088
HT-29 IC50 = 1820.0 nM 5.74 Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay 23182088

Literature References

PubMed DOI Target Context # Activities
23182088 10.1016/j.bmcl.2012.10.098 HepG2 18
23182088 10.1016/j.bmcl.2012.10.098 HT-29 2
23182088 10.1016/j.bmcl.2012.10.098 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine