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Compound Detail

CHEMBL3338803

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Cc1ccc(-c2cc(C(=O)Nc3ccncc3Br)nn2-c2ccc3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338803
Phase Preclinical
Structure Type MOL
InChI Key YZXHJGVJMWTNJI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
5.81
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18BrN5O
MW 484.36
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

IC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.88 4.845 13100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay 25247770
NON-PROTEIN TARGET IC50 = 13100.0 nM 4.88 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 25247770
NON-PROTEIN TARGET IC50 = 15500.0 nM 4.81 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 25247770

Literature References

PubMed DOI Target Context # Activities
25247770 10.1016/j.ejmech.2014.09.056 NON-PROTEIN TARGET 2
25247770 10.1016/j.ejmech.2014.09.056 MCF7 1

Data from ChEMBL 36 via Core Engine