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Compound Detail

CHEMBL108709

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COC(=O)CC[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c1cnc2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108709
Phase Preclinical
Structure Type MOL
InChI Key MCTILYQGJNAZGL-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.82
ALogP
5
HBA
0
HBD
56.5
PSA (Ų)
0.58
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 C22H19ClFN3O2
MW 411.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.69

Activity Summary

Ki 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 5.45 5.45 3572.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 3572.0 nM 5.45 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