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Compound Detail

CHEMBL4520392

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CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3OC)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520392
Phase Preclinical
Structure Type MOL
InChI Key GUSHBFJJOXPHGD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
2.28
ALogP
7
HBA
2
HBD
125.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O4
MW 405.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 4.07 4.07 86100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 86100.0 nM 4.07 Antiproliferative activity against human NCI-H1975 cells incubated for 48 hrs by... 31376567

Literature References

PubMed DOI Target Context # Activities
31376567 10.1016/j.ejmech.2019.07.054 NCI-H1975 1

Data from ChEMBL 36 via Core Engine