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Compound Detail

CHEMBL3892225

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CC(CCOc1ccc2c(c1)NC(=O)CC2)CN1CCN(c2cccc3sccc23)CC1

Basic Information

ChEMBL ID CHEMBL3892225
Phase Preclinical
Structure Type MOL
InChI Key MAKRXTXQAUBBSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.01
ALogP
5
HBA
1
HBD
44.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O2S
MW 449.62
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

Ki 1 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
Ki 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 3.2 nM 8.49 Dopamine D2 Receptor Binding Assay: The assay was performed according to the met... -

Data from ChEMBL 36 via Core Engine