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Compound Detail

CHEMBL1203970

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CCc1ccc(NC2=NCCN2)cc1.Cl

Basic Information

ChEMBL ID CHEMBL1203970
Phase Preclinical
Structure Type MOL
InChI Key NHIZFDJHRNLBBC-UHFFFAOYSA-N
Parent Compound CHEMBL501572
Active Moiety CHEMBL501572
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

189.3
MW (Da)
1.62
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
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 -0.81

Activity Summary

Ki 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 6.68 6.68 208.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 208.93 nM 6.68 Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... 18459731

Literature References

PubMed DOI Target Context # Activities
18459731 10.1021/jm800026x Unchecked 1

Data from ChEMBL 36 via Core Engine