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Compound Detail

CHEMBL551845

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Oc1ccccc1-c1nc2cc(Cl)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551845
Phase Preclinical
Structure Type MOL
InChI Key MFBAVZSGFJYZLQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

244.7
MW (Da)
3.59
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9ClN2O
MW 244.68
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.22 5.22 6040.0 1
A-431
CHEMBL614069
 IC50 5.21 5.21 6160.0 1
MCF7
CHEMBL387
 IC50 5.16 5.16 6940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6040.0 nM 5.22 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 18692939
A-431 IC50 = 6160.0 nM 5.21 Cytotoxicity against human A431 cells after 72 hrs by MTT assay 18692939
MCF7 IC50 = 6940.0 nM 5.16 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 18692939

Literature References

PubMed DOI Target Context # Activities
18692939 10.1016/j.ejmech.2008.06.018 Unchecked 2
27374882 10.1016/j.bmc.2016.05.018 Unchecked 2
18692939 10.1016/j.ejmech.2008.06.018 A-431 1
18692939 10.1016/j.ejmech.2008.06.018 HeLa 1
18692939 10.1016/j.ejmech.2008.06.018 MCF7 1

Data from ChEMBL 36 via Core Engine