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Compound Detail

CHEMBL281629

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CCc1cc(Br)ccc1C/N=c1\c(O)c(O)\c1=N/C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281629
Phase Preclinical
Structure Type MOL
InChI Key BTDXSHKANKBBQT-AXPXABNXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.3
MW (Da)
3.10
ALogP
4
HBA
2
HBD
65.2
PSA (Ų)
0.88
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 C17H21BrN2O2
MW 365.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 270.0 nM 6.57 In vitro inhibitory concentration that relaxed KCL induced contraction in rat de... 10737753

Literature References

PubMed DOI Target Context # Activities
10737753 10.1021/jm9905108 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine