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Compound Detail

CHEMBL4448455

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COc1ccc(Cc2cn(CCNC(=O)Nc3cccc(Br)c3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448455
Phase Preclinical
Structure Type MOL
InChI Key JTMQRNYIWYOTOK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
3.46
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrN5O2
MW 430.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.95

Literature References

PubMed DOI Target Context # Activities
30878834 10.1016/j.ejmech.2019.03.012 A549 4
30878834 10.1016/j.ejmech.2019.03.012 HMEC-1 3
30878834 10.1016/j.ejmech.2019.03.012 Vascular endothelial growth factor receptor 2 3
30878834 10.1016/j.ejmech.2019.03.012 HT-29 1
30878834 10.1016/j.ejmech.2019.03.012 MCF7 1
30878834 10.1016/j.ejmech.2019.03.012 HeLa 1
30878834 10.1016/j.ejmech.2019.03.012 HEK293 1
30878834 10.1016/j.ejmech.2019.03.012 Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine