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Compound Detail

CHEMBL545660

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CC(C)(C)[C@]1(O)CCN2C[C@@H](c3cccc(Cl)c3)CC[C@@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545660
Phase Preclinical
Structure Type MOL
InChI Key WIGHIJYJZXIXMR-RLZMZCEFSA-N
Parent Compound CHEMBL1194141
Active Moiety CHEMBL1194141
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

321.9
MW (Da)
4.46
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29Cl2NO
MW 358.35
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.06

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 5.54 5.54 2920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 2920.0 nM 5.54 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