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Compound Detail

CHEMBL254856

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O=C(N/N=C/c1ccccn1)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254856
Phase Preclinical
Structure Type MOL
InChI Key FJYXAUHKJHCQJA-CXUHLZMHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.1
MW (Da)
2.61
ALogP
3
HBA
1
HBD
54.4
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 C13H10BrN3O
MW 304.15
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.25

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 6.0 6.0 1000.0 1
ADMET
CHEMBL612558
 IC50 4.87 4.87 13540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 1000.0 nM 6.0 Antiproliferative activity against human SK-N-MC cells by MTT assay 19601577
ADMET IC50 = 13540.0 nM 4.87 Antiproliferative activity against human SK-MN-C cells by MTT assay 18159922

Literature References

PubMed DOI Target Context # Activities
18159922 10.1021/jm7012562 ADMET 1
19601577 10.1021/jm900552r SK-N-MC 1

Data from ChEMBL 36 via Core Engine