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Compound Detail

CHEMBL349325

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COc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349325
Phase Preclinical
Structure Type MOL
InChI Key VAOVGHKLANYOMW-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
2.91
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.88
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 C17H13NO3
MW 279.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.12

Activity Summary

IC50 7 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.8 6.8 159.0 1
HeLa
CHEMBL399
 IC50 6.38 6.38 416.0 1
HepG2
CHEMBL395
 IC50 6.11 6.11 776.0 1
RAW264.7
CHEMBL612557
 IC50 6.09 5.915 810.0 2
HCT-116
CHEMBL394
 IC50 5.6 5.6 2496.0 1
RKO
CHEMBL614879
 IC50 5.6 5.6 2490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 159.0 nM 6.8 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 30093295
HeLa IC50 = 416.0 nM 6.38 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 30093295
HepG2 IC50 = 776.0 nM 6.11 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 30093295
RAW264.7 IC50 = 810.0 nM 6.09 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23232148
RAW264.7 IC50 = 1840.0 nM 5.74 Cytotoxicity against mouse RAW264.7 cells assessed as cell viability after 24 hr... 23232148
RKO IC50 = 2490.0 nM 5.6 Antiproliferative activity against human RKO cells after 48 hrs by MTT assay 30093295
HCT-116 IC50 = 2496.0 nM 5.6 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 30093295

Literature References

PubMed DOI Target Context # Activities
23232148 10.1016/j.bmc.2012.10.047 RAW264.7 2
28112927 10.1021/acs.jmedchem.6b01849 Cocaine esterase 2
28112927 10.1021/acs.jmedchem.6b01849 Liver carboxylesterase 1 2
6993681 10.1021/jm00180a003 Plasmodium berghei 1
6993681 10.1021/jm00180a003 No relevant target 1
28112927 10.1021/acs.jmedchem.6b01849 Acetylcholinesterase 1
30093295 10.1016/j.bmcl.2018.07.047 A549 1
30093295 10.1016/j.bmcl.2018.07.047 HeLa 1
30093295 10.1016/j.bmcl.2018.07.047 HepG2 1
30093295 10.1016/j.bmcl.2018.07.047 RKO 1
30093295 10.1016/j.bmcl.2018.07.047 HCT-116 1

Data from ChEMBL 36 via Core Engine