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Compound Detail

CHEMBL230868

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O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)C(=O)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230868
Phase Preclinical
Structure Type MOL
InChI Key LFRQKSYGERNDHH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
2.72
ALogP
3
HBA
2
HBD
79.0
PSA (Ų)
0.63
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 C18H12N2O3
MW 304.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.96 5.96 1100.0 1
L1210
CHEMBL386
 IC50 5.43 5.43 3700.0 1
HT-29
CHEMBL384
 IC50 4.81 4.81 15500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HCT116 cells after 4 hrs by microcultur... 17722905
L1210 IC50 = 3700.0 nM 5.43 Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture... 17722905
HT-29 IC50 = 15500.0 nM 4.81 Antiproliferative activity against human HT29 cells after 4 hrs by microculture ... 17722905

Literature References

PubMed DOI Target Context # Activities
17722905 10.1021/jm070664k Serine/threonine-protein kinase Chk1 2
17722905 10.1021/jm070664k HT-29 1
17722905 10.1021/jm070664k HCT-116 1
17722905 10.1021/jm070664k L1210 1
17722905 10.1021/jm070664k Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine