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Compound Detail

CHEMBL2236856

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Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2236856
Phase Preclinical
Structure Type MOL
InChI Key NWJROPBGEICIOP-JXMROGBWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

257.7
MW (Da)
3.82
ALogP
2
HBA
1
HBD
43.1
PSA (Ų)
0.52
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 C15H12ClNO
MW 257.72
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.95 4.95 11150.0 1
HT-29
CHEMBL384
 IC50 4.58 4.58 26250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 11150.0 nM 4.95 Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay -
HT-29 IC50 = 26250.0 nM 4.58 Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9549-9 HT-29 1
- 10.1007/s00044-011-9549-9 SGC-7901 1
30196062 10.1016/j.ejmech.2018.08.072 NCI-H460 1
30196062 10.1016/j.ejmech.2018.08.072 A549 1
30196062 10.1016/j.ejmech.2018.08.072 NCI-H1975 1
35278752 10.1016/j.ejmech.2022.114244 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine