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Compound Detail

CHEMBL3933906

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CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3933906
Phase Preclinical
Structure Type MOL
InChI Key IMOCLELOJXGLLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
3.85
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26ClN3O3
MW 391.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity choline transporter 1
CHEMBL4507
 IC50 6.57 6.57 270.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.4 mL.min-1.kg-1 Homo sapiens
CL 42.5 mL.min-1.kg-1 Rattus norvegicus
CL 1.54 mL.min-1.kg-1 Rattus norvegicus
Fu 0.65 - Rattus norvegicus
Fu 0.31 - Homo sapiens
Fu 0.19 - Rattus norvegicus
T1/2 1.95 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 = 270.0 nM 6.57 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 ADMET 12
27575469 10.1016/j.bmcl.2016.08.062 Rattus norvegicus 4
27575469 10.1016/j.bmcl.2016.08.062 High affinity choline transporter 1 2
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

Data from ChEMBL 36 via Core Engine