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Compound Detail

CHEMBL3342336

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CC(=O)N1CC(=O)N/C(=C\c2cccc(C(=O)c3ccccc3)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342336
Phase Preclinical
Structure Type MOL
InChI Key UBOJQWVRFWLTJN-BOPFTXTBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.76
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.68
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 C20H16N2O4
MW 348.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 8800.0 nM 5.06 Cytotoxicity against human HT-29 cells after 48 hrs by XTT/PMS assay 25313318

Literature References

PubMed DOI Target Context # Activities
25313318 10.1021/ml5001883 HT-29 1

Data from ChEMBL 36 via Core Engine