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Compound Detail

CHEMBL472266

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CC1(C)C=C(c2nc3cc(C(N)=O)ccc3[nH]2)CC(C)(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472266
Phase Preclinical
Structure Type MOL
InChI Key JDLXENDUYZAIAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.60
ALogP
3
HBA
3
HBD
83.8
PSA (Ų)
0.80
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 C17H22N4O
MW 298.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 45.0 nM 7.35 Antioxidant activity assessed as hydroxyl radical scavenging activity by fenton ... 19245212

Literature References

PubMed DOI Target Context # Activities
19245212 10.1021/jm801476y Poly [ADP-ribose] polymerase 1 1
19245212 10.1021/jm801476y WRL68 1
19245212 10.1021/jm801476y NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine