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Compound Detail

CHEMBL335300

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CCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2cccnc2-n2cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335300
Phase Preclinical
Structure Type MOL
InChI Key QKWMMSJSFWASJB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.88
ALogP
5
HBA
0
HBD
56.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O3
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.89

Activity Summary

Ki 1 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 9.25 9.25 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 0.56 nM 9.25 Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PB... 12213069

Literature References

PubMed DOI Target Context # Activities
12213069 10.1021/jm020849l Translocator protein 1

Data from ChEMBL 36 via Core Engine