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Compound Detail

CHEMBL1204391

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Cc1ccc(NC2=NCCN2)cc1C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204391
Phase Preclinical
Structure Type MOL
InChI Key AVAJMKNBRJZNNM-UHFFFAOYSA-N
Parent Compound CHEMBL271808
Active Moiety CHEMBL271808
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

189.3
MW (Da)
1.67
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.70
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 C11H16ClN3
MW 225.72
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.11

Activity Summary

EC50 1 meas. best 4.2
Ki 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.68 7.68 20.9 1
Unchecked
CHEMBL612545
 EC50 4.2 4.2 62900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 20.89 nM 7.68 Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... 18459731
Unchecked EC50 = 62900.0 nM 4.2 Agonist activity at alpha2 adrenergic receptor in human brain prefrontal cortex ... 18459731

Literature References

PubMed DOI Target Context # Activities
18459731 10.1021/jm800026x Unchecked 3

Data from ChEMBL 36 via Core Engine