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Compound Detail

CHEMBL3304438

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COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3304438
Phase Preclinical
Structure Type MOL
InChI Key WBLVOWHFRUAMCP-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
10
PK Parameters
16
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.21
ALogP
6
HBA
1
HBD
76.8
PSA (Ų)
0.79
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 C21H29N3O4
MW 387.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity choline transporter 1
CHEMBL4507
 IC50 7.14 6.92 72.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 43.7 mL.min-1.kg-1 Mus musculus
CL 29.4 mL.min-1.kg-1 Mus musculus
CL 10.4 mL.min-1.kg-1 Homo sapiens
CL 95.0 mL.min-1.kg-1 Rattus norvegicus
CL 107.0 mL.min-1.kg-1 Rattus norvegicus
Fu 0.48 - Mus musculus
Fu 0.36 - Rattus norvegicus
Fu 0.67 - Homo sapiens
Fu 0.35 - Rattus norvegicus
T1/2 0.55 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity choline transporter 1 IC50 = 72.0 nM 7.14 Inhibition of [3H]choline uptake at human choline transporter expressed in HEK29... 27575469
High affinity choline transporter 1 IC50 = 90.0 nM 7.05 Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... 25801932
High affinity choline transporter 1 IC50 = 270.0 nM 6.57 Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... 25801932

Literature References

PubMed DOI Target Context # Activities
27575469 10.1016/j.bmcl.2016.08.062 ADMET 11
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 Sodium-dependent dopamine transporter 1
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
27575469 10.1016/j.bmcl.2016.08.062 Cytochrome P450 3A4 1
27575469 10.1016/j.bmcl.2016.08.062 Cytochrome P450 2D6 1
27575469 10.1016/j.bmcl.2016.08.062 Cytochrome P450 2C9 1
27575469 10.1016/j.bmcl.2016.08.062 Cytochrome P450 1A2 1
27575469 10.1016/j.bmcl.2016.08.062 High affinity choline transporter 1 1

Data from ChEMBL 36 via Core Engine