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Compound Detail

CHEMBL517493

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O=C1NC(=O)C2C1c1[nH]c3ccccc3c1C1C(=O)OC(=O)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517493
Phase Preclinical
Structure Type MOL
InChI Key LBJMURZASRZFHN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
0.32
ALogP
5
HBA
2
HBD
105.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10N2O5
MW 310.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.52

Activity Summary

IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.24 5.24 5700.0 1
HT-29
CHEMBL384
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 5700.0 nM 5.24 Antiproliferative activity against mouse L1210 cells by microculture tetrazolium... 17502122
HT-29 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human HT29 cells microculture tetrazolium ass... 17502122

Literature References

PubMed DOI Target Context # Activities
17502122 10.1016/j.ejmech.2007.03.026 Serine/threonine-protein kinase Chk1 1
17502122 10.1016/j.ejmech.2007.03.026 L1210 1
17502122 10.1016/j.ejmech.2007.03.026 NON-PROTEIN TARGET 1
17502122 10.1016/j.ejmech.2007.03.026 HT-29 1

Data from ChEMBL 36 via Core Engine