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Compound Detail

CHEMBL399511

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C/C(=N\NC(=O)c1cccc(Br)c1)c1cnccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399511
Phase Preclinical
Structure Type MOL
InChI Key YJFMKPZNZLUFAX-RQZCQDPDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
2.39
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.70
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 C13H11BrN4O
MW 319.16
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.00

Activity Summary

IC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.94 5.94 1150.0 1
MRC5
CHEMBL614181
 IC50 5.51 5.51 3120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1150.0 nM 5.94 Antiproliferative activity against human SK-MN-C cells by MTT assay 18159922
MRC5 IC50 = 3120.0 nM 5.51 Antiproliferative activity against human MRC5 cells by MTT assay 18159922

Literature References

PubMed DOI Target Context # Activities
18159922 10.1021/jm7012562 ADMET 1
18159922 10.1021/jm7012562 Unchecked 1
18159922 10.1021/jm7012562 Serotransferrin 1
18159922 10.1021/jm7012562 MRC5 1
18159922 10.1021/jm7012562 No relevant target 1

Data from ChEMBL 36 via Core Engine