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Compound Detail

CHEMBL111073

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CCNC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1CCC(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111073
Phase Preclinical
Structure Type MOL
InChI Key CMTPOUIUNLRIKT-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
4.29
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClFN3O2
MW 401.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

Ki 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 6.84 6.84 146.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 146.0 nM 6.84 Binding affinity against rat benzodiazepine (BZD) receptor 12372538

Literature References

PubMed DOI Target Context # Activities
12372538 10.1016/s0960-894x(02)00513-9 Translocator protein 1

Data from ChEMBL 36 via Core Engine