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Compound Detail

CHEMBL3338598

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CCOC(=O)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(=O)OCC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338598
Phase Preclinical
Structure Type MOL
InChI Key JAOXKRXVHDKMOQ-JFMUQQRKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.68
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO5
MW 419.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.16

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.1 6.1 800.0 1
CCRF-CEM
CHEMBL382
 IC50 6.0 6.0 1000.0 1
L1210
CHEMBL386
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 800.0 nM 6.1 Cytostatic activity against human HeLa cells 25577711
CCRF-CEM IC50 = 1000.0 nM 6.0 Cytostatic activity against human CEM cells 25577711
L1210 IC50 = 6900.0 nM 5.16 Cytostatic activity against mouse L1210 cells 25577711

Literature References

PubMed DOI Target Context # Activities
25442312 10.1016/j.bmcl.2014.09.074 ADMET 7
25442312 10.1016/j.bmcl.2014.09.074 MDCK 6
25577711 10.1016/j.bmc.2014.12.042 No relevant target 3
25577711 10.1016/j.bmc.2014.12.042 ADMET 2
25442312 10.1016/j.bmcl.2014.09.074 Caco-2 1
25577711 10.1016/j.bmc.2014.12.042 CCRF-CEM 1
25577711 10.1016/j.bmc.2014.12.042 HeLa 1
25577711 10.1016/j.bmc.2014.12.042 L1210 1
25577711 10.1016/j.bmc.2014.12.042 WI-38 1
25577711 10.1016/j.bmc.2014.12.042 DNA topoisomerase 2-alpha 1
25577711 10.1016/j.bmc.2014.12.042 Tyrosinase 1

Data from ChEMBL 36 via Core Engine