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Compound Detail

CHEMBL3303792

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COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3303792
Phase Preclinical
Structure Type MOL
InChI Key UFFYJUZFFYYLGA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.60
ALogP
6
HBA
1
HBD
76.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O4
MW 401.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity choline transporter 1
CHEMBL4507
 IC50 6.28 6.2 530.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 167.0 mL.min-1.kg-1 Mus musculus
CL 58.4 mL.min-1.kg-1 Mus musculus
Fu 0.71 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity choline transporter 1 IC50 = 530.0 nM 6.28 Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... 25801932
High affinity choline transporter 1 IC50 = 760.0 nM 6.12 Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... 25801932

Literature References

PubMed DOI Target Context # Activities
25801932 10.1016/j.bmcl.2015.02.058 High affinity choline transporter 1 4
25801932 10.1016/j.bmcl.2015.02.058 Liver 2
25801932 10.1016/j.bmcl.2015.02.058 Plasma 2
25801932 10.1016/j.bmcl.2015.02.058 Cytochrome P450 1A2 1
25801932 10.1016/j.bmcl.2015.02.058 Cytochrome P450 2C9 1
25801932 10.1016/j.bmcl.2015.02.058 Cytochrome P450 2D6 1
25801932 10.1016/j.bmcl.2015.02.058 Cytochrome P450 3A4 1
25801932 10.1016/j.bmcl.2015.02.058 Brain 1
25801932 10.1016/j.bmcl.2015.02.058 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine