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Compound Detail

CHEMBL111030

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COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c1nc(C)c2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111030
Phase Preclinical
Structure Type MOL
InChI Key FJYMKPSNPVCHLQ-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
4.38
ALogP
6
HBA
0
HBD
69.4
PSA (Ų)
0.60
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 C22H21ClN4O2
MW 408.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

Ki 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 130.0 nM 6.89 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
12372538 10.1016/s0960-894x(02)00513-9 Unchecked 1

Data from ChEMBL 36 via Core Engine