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Compound Detail

CHEMBL1204394

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Cl.c1cc2c(cc1NC1=NCCN1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204394
Phase Preclinical
Structure Type MOL
InChI Key KBSOATSDBLKSAK-UHFFFAOYSA-N
Parent Compound CHEMBL270752
Active Moiety CHEMBL270752
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

201.3
MW (Da)
1.55
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.72
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 C12H16ClN3
MW 237.73
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.79

Activity Summary

EC50 1 meas. best 5.36
Ki 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.26 8.26 5.5 1
Unchecked
CHEMBL612545
 EC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.495 nM 8.26 Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... 18459731
Unchecked EC50 = 4400.0 nM 5.36 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