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Compound Detail

CHEMBL449266

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CC1(C)C=C(c2nc3ccccc3[nH]2)CC(C)(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449266
Phase Preclinical
Structure Type MOL
InChI Key UTYNWRSOERBUQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

255.4
MW (Da)
3.50
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N3
MW 255.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.26 8.26 5.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5.5 nM 8.26 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