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Compound Detail

CHEMBL2313429

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CCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313429
Phase Preclinical
Structure Type MOL
InChI Key YELKOSOMTOZWOY-UHFFFAOYSA-M
Parent Compound CHEMBL2365815
Active Moiety CHEMBL2365815
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
5.83
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32BrNO4
MW 514.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.02

Activity Summary

IC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.1 6.71 80.0 2
HepG2
CHEMBL395
 IC50 7.0 6.86 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 80.0 nM 7.1 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 23182088
HepG2 IC50 = 100.0 nM 7.0 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23182088
HepG2 IC50 = 190.0 nM 6.72 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 23182088
HT-29 IC50 = 480.0 nM 6.32 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 HT-29 2
23182088 10.1016/j.bmcl.2012.10.098 HepG2 2

Data from ChEMBL 36 via Core Engine