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Compound Detail

CHEMBL4096125

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Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCCN(C)C)C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096125
Phase Preclinical
Structure Type MOL
InChI Key WALOAACOAMYVDU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.29
ALogP
6
HBA
0
HBD
72.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.61 5.61 2470.0 1
KB
CHEMBL398
 IC50 5.39 5.39 4050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2470.0 nM 5.61 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 29294282
KB IC50 = 4050.0 nM 5.39 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282

Literature References

PubMed DOI Target Context # Activities
29294282 10.1021/acs.jmedchem.7b01259 KB 1
29294282 10.1021/acs.jmedchem.7b01259 Unchecked 1

Data from ChEMBL 36 via Core Engine