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Compound Detail

CHEMBL2092872

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CCCN1CCC[C@H](c2ccc(C)c(C)c2)C1.Cl

Basic Information

ChEMBL ID CHEMBL2092872
Phase Preclinical
Structure Type MOL
InChI Key FYCADJCOSUMNIA-NTISSMGPSA-N
Parent Compound CHEMBL2109972
Active Moiety CHEMBL2109972
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

231.4
MW (Da)
3.89
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26ClN
MW 267.84
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.14

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.0 nM 8.4 Binding affinity for dopamine D4-like receptor labelled with [3H]YM-09151-2 in r... 11206464

Literature References

PubMed DOI Target Context # Activities
11206464 10.1016/s0960-894x(00)00633-8 Unchecked 2
11206464 10.1016/s0960-894x(00)00633-8 D(1A) dopamine receptor 1
11206464 10.1016/s0960-894x(00)00633-8 Dopamine receptors; D2 & D4 1

Data from ChEMBL 36 via Core Engine