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Compound Detail

CHEMBL512306

DPA-714
🧪 Phase II
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🧪 Phase II
CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512306
Name DPA-714
Phase Phase II
Structure Type MOL
InChI Key FLZZFWBNYJNHMY-UHFFFAOYSA-N

Known Names

J2.865.885K
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

398.5
MW (Da)
3.77
ALogP
5
HBA
0
HBD
59.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C22H27FN4O2
MW 398.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.77

Activity Summary

Ki 8 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 9.04 8.3788 0.9 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 0.91 nM 9.04 Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenates 24560538
Translocator protein Ki = 0.91 nM 9.04 Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by sc... 27688189
Translocator protein Ki = 5.6 nM 8.25 Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in rat kidne... 18557607
Translocator protein Ki = 5.7 nM 8.24 Displacement of [3H]Ro 5-4864 from peripheral benzodiazepine receptor in rat kid... 18557607
Translocator protein Ki = 7.0 nM 8.15 Displacement of [3H]PK11195 from TSPO in rat cortex 19133775
Translocator protein Ki = 7.0 nM 8.15 Displacement of [3H]PK11195 from TSPO in rat kidney 20727749
Translocator protein Ki = 7.0 nM 8.15 Displacement of [3H]PK11195 from TSPO receptor in rat brain cortex mitochondrial... 34254805
Translocator protein Ki = 9.73 nM 8.01 Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by sc... 23521048

Literature References

PubMed DOI Target Context # Activities
23065531 10.1124/dmd.112.046342 Liver microsome 9
27688189 10.1016/j.ejmech.2016.09.025 ADMET 3
23065531 10.1124/dmd.112.046342 Cytochrome P450 3A4 3
18557607 10.1021/jm7014556 Translocator protein 2
19133775 10.1021/jm8011678 Translocator protein 2
23065531 10.1124/dmd.112.046342 ADMET 2
34254805 10.1021/acs.jmedchem.1c00379 ADMET 1
18557607 10.1021/jm7014556 No relevant target 1
34254805 10.1021/acs.jmedchem.1c00379 No relevant target 1
27688189 10.1016/j.ejmech.2016.09.025 No relevant target 1
27688189 10.1016/j.ejmech.2016.09.025 Unchecked 1
27688189 10.1016/j.ejmech.2016.09.025 Translocator protein 1
23065531 10.1124/dmd.112.046342 Cytochrome P450 2D6 1
24560538 10.1016/j.bmcl.2014.01.080 No relevant target 1
24560538 10.1016/j.bmcl.2014.01.080 Translocator protein 1
24560538 10.1016/j.bmcl.2014.01.080 Unchecked 1
23521048 10.1021/jm4001874 No relevant target 1
23521048 10.1021/jm4001874 Translocator protein 1
20727749 10.1016/j.bmcl.2010.07.135 Translocator protein 1
20727749 10.1016/j.bmcl.2010.07.135 Unchecked 1

Data from ChEMBL 36 via Core Engine