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Compound Detail

CHEMBL1765680

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Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2I)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765680
Phase Preclinical
Structure Type MOL
InChI Key YCKWOXSLVHBVIX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

512.4
MW (Da)
4.25
ALogP
5
HBA
1
HBD
79.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21IN4O2
MW 512.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

Ki 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 6.12 6.12 762.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 762.0 nM 6.12 Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes 21428406

Literature References

PubMed DOI Target Context # Activities
21428406 10.1021/jm2000536 Unchecked 1
21428406 10.1021/jm2000536 Translocator protein 1
21428406 10.1021/jm2000536 Cannabinoid receptor 1 1
21428406 10.1021/jm2000536 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine