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Compound Detail

CHEMBL2414130

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COc1ccc(NC2=C(C)C(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414130
Phase Preclinical
Structure Type MOL
InChI Key WPNNXXUKCCQBMF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
3.46
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO3
MW 293.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.11

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.09 5.09 8120.0 1
HT-29
CHEMBL384
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 8120.0 nM 5.09 Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr... 23791367
HT-29 IC50 = 19000.0 nM 4.72 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 23791367

Literature References

PubMed DOI Target Context # Activities
23791367 10.1016/j.bmc.2013.05.017 HT-29 1
23791367 10.1016/j.bmc.2013.05.017 MDA-MB-231 1
23791367 10.1016/j.bmc.2013.05.017 DU-145 1

Data from ChEMBL 36 via Core Engine