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Compound Detail

CHEMBL62967

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Cc1ccnc(N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)n1

Basic Information

ChEMBL ID CHEMBL62967
Phase Preclinical
Structure Type MOL
InChI Key HVKPLAODFCYJQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.40
ALogP
6
HBA
0
HBD
69.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N5O2
MW 399.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 350.0 nM 6.46 Inhibition of [3H]spiperone binding to dopamine receptor from rat corpus striata... 6131130

Literature References

PubMed DOI Target Context # Activities
6131130 10.1021/jm00356a014 Dopamine receptor 2
6131130 10.1021/jm00356a014 Rattus norvegicus 1
6131130 10.1021/jm00356a014 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine