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Compound Detail

CHEMBL416715

(R)PK-11195
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CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416715
Name (R)PK-11195
Phase Preclinical
Structure Type MOL
InChI Key RAVIZVQZGXBOQO-CQSZACIVSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

352.9
MW (Da)
5.43
ALogP
2
HBA
0
HBD
33.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN2O
MW 352.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.09

Activity Summary

Ki 6 meas. best 9.4
IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL2149
 Ki 9.4 9.4 0.4 1
Translocator protein
CHEMBL4552
 Ki 9.15 9.15 0.7 1
Translocator protein
CHEMBL4552
 IC50 8.05 8.05 9.0 1
Translocator protein
CHEMBL5742
 Ki 7.87 7.6475 13.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 0.4 nM 9.4 Binding affinity to mouse TSPO expressed in Escherichia coli assessed as inhibit... 38295689
Translocator protein Ki = 0.7 nM 9.15 Displacement of [11C]-PK-11195 from TPSO in Sprague-Dawley rat brain homogenate ... 21790126
Translocator protein IC50 = 9.0 nM 8.05 Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cor... 11312914
Translocator protein Ki = 13.6 nM 7.87 Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cells ... 31419132
Translocator protein Ki = 22.5 nM 7.65 Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell m... 31419132
Translocator protein Ki = 26.7 nM 7.57 Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cel... 31419132
Translocator protein Ki = 31.5 nM 7.5 Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cel... 31419132

Literature References

PubMed DOI Target Context # Activities
31419132 10.1021/acs.jmedchem.9b00980 Translocator protein 9
31419132 10.1021/acs.jmedchem.9b00980 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
11312914 10.1021/jm0009742 Translocator protein 1
21790126 10.1021/jm200516a No relevant target 1
21790126 10.1021/jm200516a Translocator protein 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38295689 10.1016/j.ejmech.2023.116117 Translocator protein 1

Data from ChEMBL 36 via Core Engine