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Compound Detail

CHEMBL1204395

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Cc1ccc(NC2=NCCN2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204395
Phase Preclinical
Structure Type MOL
InChI Key RBGXXIXKTAHFNT-UHFFFAOYSA-N
Parent Compound CHEMBL271578
Active Moiety CHEMBL271578
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

175.2
MW (Da)
1.37
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.68
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 C10H14ClN3
MW 211.70
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.84

Activity Summary

EC50 1 meas. best 4.82
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.82 7.82 15.1 1
Unchecked
CHEMBL612545
 EC50 4.82 4.82 15200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 15.14 nM 7.82 Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... 18459731
Unchecked EC50 = 15200.0 nM 4.82 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