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Compound Detail

CHEMBL4280052

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CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280052
Phase Preclinical
Structure Type MOL
InChI Key VDOLRXWLUSWSPO-HYARGMPZSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

491.3
MW (Da)
5.53
ALogP
4
HBA
1
HBD
79.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19BrN2O4
MW 491.34
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

IC50 4 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 5.82 5.82 1500.0 1
HCT-116
CHEMBL394
 IC50 5.75 5.75 1800.0 1
A549
CHEMBL392
 IC50 5.17 5.17 6800.0 1
Unchecked
CHEMBL612545
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 30109001
HCT-116 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30109001
A549 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30109001
Unchecked IC50 = 43000.0 nM 4.37 Inhibition of human topoisomerase-2 assessed as reduction in relaxation of super... 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C Unchecked 4
30109001 10.1039/C8MD00219C A549 2
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1

Data from ChEMBL 36 via Core Engine