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Compound Detail

CHEMBL544728

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CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544728
Phase Preclinical
Structure Type MOL
InChI Key KZNWKQRJGVPFMH-JYRFYKTESA-N
Parent Compound CHEMBL1193339
Active Moiety CHEMBL1193339
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
5.11
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.76
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28Cl3NO
MW 392.80
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.05

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 6.18 6.18 655.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 655.0 nM 6.18 Concentration inhibiting the specific binding of [3H]spiroperidol by 50% 6198519

Literature References

PubMed DOI Target Context # Activities
6198519 10.1021/jm00368a011 Rattus norvegicus 2
6198519 10.1021/jm00368a011 ADMET 1
6198519 10.1021/jm00368a011 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine