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Compound Detail

CHEMBL4212977

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COc1cc(OC)c2c(=O)cc(C(=O)Nc3cccc(-n4ccnc4)c3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212977
Phase Preclinical
Structure Type MOL
InChI Key NBDSPKDPZNFWGF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.98
ALogP
6
HBA
2
HBD
98.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4O4
MW 390.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.25

Literature References

PubMed DOI Target Context # Activities
29407975 10.1016/j.ejmech.2018.01.004 KOPN-8 1
29407975 10.1016/j.ejmech.2018.01.004 SEM 1
29407975 10.1016/j.ejmech.2018.01.004 SUP-B15 1
29407975 10.1016/j.ejmech.2018.01.004 UoC-B1 1
29407975 10.1016/j.ejmech.2018.01.004 HepG2 1
29407975 10.1016/j.ejmech.2018.01.004 BJ 1
29407975 10.1016/j.ejmech.2018.01.004 THLE-2 1

Data from ChEMBL 36 via Core Engine