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Compound Detail

CHEMBL1270495

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COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)CCN(C)C)ccc32)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270495
Phase Preclinical
Structure Type MOL
InChI Key BFMCYRVDNYTQQJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.11
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O4
MW 459.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 910.0 nM 6.04 Cytotoxicity against human CCRF-CEM cells after 48 hrs by MTT assay 20863710

Literature References

PubMed DOI Target Context # Activities
20863710 10.1016/j.bmc.2010.08.058 DNA topoisomerase 1 2
20863710 10.1016/j.bmc.2010.08.058 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine