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Compound Detail

CHEMBL3923550

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CC(C)c1cc(CNC(=O)c2cccc(OC3CCN(C(C)C)CC3)c2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3923550
Phase Preclinical
Structure Type MOL
InChI Key PQKHEYYAEDADKL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
3.98
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O3
MW 385.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity choline transporter 1
CHEMBL4507
 IC50 5.74 5.74 1840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity choline transporter 1 IC50 = 1840.0 nM 5.74 Inhibition of [3H]choline uptake at human choline transporter expressed in HEK29... 27575469

Literature References

PubMed DOI Target Context # Activities
27575469 10.1016/j.bmcl.2016.08.062 High affinity choline transporter 1 2

Data from ChEMBL 36 via Core Engine