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Compound Detail

CHEMBL325162

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CC1(C)CC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325162
Phase Preclinical
Structure Type MOL
InChI Key SFSXPNBHJRAIBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
2.63
ALogP
4
HBA
2
HBD
84.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N3O3
MW 305.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.59 4.59 25800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25800.0 nM 4.59 Apparent IC50 value by [3H]batrachotoxinin-A-20-alpha-benzoate-binding test perf... 9719582

Literature References

PubMed DOI Target Context # Activities
9719582 10.1021/jm9608772 Rattus norvegicus 6
9719582 10.1021/jm9608772 Mus musculus 4
9719582 10.1021/jm9608772 ADMET 3
9719582 10.1021/jm9608772 Unchecked 1

Data from ChEMBL 36 via Core Engine