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Compound Detail

CHEMBL3818885

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Cc1ccc2c(c1)/C(=N/c1ccc(C)c(/N=C3\C(=O)Nc4ccc(C)cc43)c1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818885
Phase Preclinical
Structure Type MOL
InChI Key INVOFMVHYKNOKR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.76
ALogP
4
HBA
2
HBD
82.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O2
MW 408.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 6.47 6.47 340.0 1
NCI-H157
CHEMBL614783
 IC50 5.52 5.52 3010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 340.0 nM 6.47 Inhibition of Jack bean urease assessed as production of ammonia after 30 mins b... -
NCI-H157 IC50 = 3010.0 nM 5.52 Antiproliferative activity against human NCI-H157 cells assessed as cell growth ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00529A Urease 2
- 10.1039/C5MD00529A Vero 1
- 10.1039/C5MD00529A NCI-H157 1

Data from ChEMBL 36 via Core Engine