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Compound Detail

CHEMBL3317793

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COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cccc(C)c4[nH]3)cc2)c(I)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3317793
Phase Preclinical
Structure Type MOL
InChI Key AMUAMNZCCWKYPM-BRJLIKDPSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.3
MW (Da)
4.62
ALogP
5
HBA
3
HBD
99.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19IN4O3
MW 526.33
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.4 4.4 40120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 40120.0 nM 4.4 Antioxidant activity assessed as DPPH free radical scavenging activity incubated... 25069019

Literature References

PubMed DOI Target Context # Activities
25069019 10.1016/j.ejmech.2014.07.078 No relevant target 3
25069019 10.1016/j.ejmech.2014.07.078 Leishmania major 1
25069019 10.1016/j.ejmech.2014.07.078 ADMET 1

Data from ChEMBL 36 via Core Engine