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Compound Detail

CHEMBL559019

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CC(C)(C)[C@]1(O)CCN2C[C@@H](c3c(Cl)cccc3Cl)CC[C@@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559019
Phase Preclinical
Structure Type MOL
InChI Key YKYNMCUYEFSVPO-JXAUDAIRSA-N
Parent Compound CHEMBL1197024
Active Moiety CHEMBL1197024
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 0.21

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 6.55 6.55 283.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 283.0 nM 6.55 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