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Compound Detail

CHEMBL145972

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CC(C)c1nc(Cc2c[nH]cn2)c(C(C)C)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145972
Phase Preclinical
Structure Type MOL
InChI Key PFCSPBQIOCNVEU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
3.24
ALogP
3
HBA
1
HBD
54.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19N3O
MW 233.32
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.30

Activity Summary

Ki 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.15 6.15 714.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 714.0 nM 6.15 In vitro binding affinity against alpha-2 adrenergic receptor in rat 10602691

Literature References

PubMed DOI Target Context # Activities
10602691 10.1021/jm990005a Adrenergic receptor alpha-2 1
10602691 10.1021/jm990005a Mus musculus 1

Data from ChEMBL 36 via Core Engine