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Compound Detail

CHEMBL4537900

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CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537900
Phase Preclinical
Structure Type MOL
InChI Key KFEHEEITVOEJOF-HXUWFJFHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.41
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO4
MW 393.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.18

Activity Summary

EC50 2 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 EC50 6.02 6.02 951.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor EC50 = 954.99 nM 6.02 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 951.4 nM 6.02 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974

Literature References

PubMed DOI Target Context # Activities
32184974 10.1021/acsmedchemlett.9b00575 D(1A) dopamine receptor 6
32184974 10.1021/acsmedchemlett.9b00575 D(2) dopamine receptor 6

Data from ChEMBL 36 via Core Engine