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Compound Detail

CHEMBL286346

RO-54864
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CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286346
Name RO-54864
Phase Preclinical
Structure Type MOL
InChI Key PUMYFTJOWAJIKF-UHFFFAOYSA-N

Known Names

Ro-5-4864
5
Targets
31
Activities
4
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

319.2
MW (Da)
3.81
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12Cl2N2O
MW 319.19
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.52

Activity Summary

Ki 13 meas. best 8.17
IC50 7 meas. best 8.0
Kd 7 meas. best 8.96
EC50 4 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Kd 8.96 7.19 1.1 5
Translocator protein
CHEMBL5742
 Kd 8.96 8.59 1.1 2
Translocator protein
CHEMBL4552
 Ki 8.17 7.7062 6.8 13
Translocator protein
CHEMBL2149
 IC50 8.0 8.0 10.0 1
Translocator protein
CHEMBL4552
 IC50 8.0 7.7333 10.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.5 4.5 31900.0 1
C6
CHEMBL614657
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Kd = 1.1 nM 8.96 Binding affinity to TSPO receptor (unknown origin) 34254805
Translocator protein Kd = 1.1 nM 8.96 Displacement of [3H]Ro5-4864 from TSPO in rat kainate lesioned striatum 19133775
Translocator protein Kd = 3.5 nM 8.46 Binding affinity constant for Benzodiazepine receptor in rat RG-2 glioma cells 9171882
Translocator protein Kd = 6.0 nM 8.22 Binding affinity to human PBR 18472268
Translocator protein Ki = 6.8 nM 8.17 Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney memb... 22884355
Translocator protein Ki = 7.3 nM 8.14 Binding affinity for peripheral benzodiazepine receptor of rat kidney 2846836
Translocator protein IC50 = 10.0 nM 8.0 Displacement of [3H]PK11195 binding from peripheral benzodiazepine receptor in M... 8691438
Translocator protein IC50 = 10.0 nM 8.0 Displacement of [3H]PK11195 binding from peripheral benzodiazepine receptor in C... 8691438
Translocator protein IC50 = 11.1 nM 7.96 Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex memb... 29031071
Translocator protein Ki = 23.0 nM 7.64 Binding affinity rat kidney mitochondrial membrane TSPO receptor assessed as inh... 33764065
Translocator protein Ki = 23.0 nM 7.64 Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes 26177193
Translocator protein Ki = 23.0 nM 7.64 Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes 24580635
Translocator protein Ki = 23.0 nM 7.64 Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by c... 22489952
Translocator protein Ki = 23.0 nM 7.64 Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes 21824692
Translocator protein Ki = 23.0 nM 7.64 Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radio... 15027878
Translocator protein Ki = 23.0 nM 7.64 Displacement of [3H]PK 11195 from peripheral-type benzodiazepine receptor in rat... 17228885
Translocator protein Ki = 23.0 nM 7.64 Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondria... 18729350
Translocator protein Ki = 23.0 nM 7.64 Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane 20438080
Translocator protein Ki = 23.0 nM 7.64 Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane 21133364
Translocator protein Ki = 34.0 nM 7.47 Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane 18472268

Literature References

PubMed DOI Target Context # Activities
9171882 10.1021/jm960592p Translocator protein 6
926122 10.1021/jm00219a019 Mus musculus 4
29031071 10.1016/j.ejmech.2017.09.033 Translocator protein 3
19133775 10.1021/jm8011678 Translocator protein 3
17251020 10.1016/j.bmcl.2006.12.102 Ramos 2
17251020 10.1016/j.bmcl.2006.12.102 Unchecked 2
17251020 10.1016/j.bmcl.2006.12.102 Jurkat 2
18472268 10.1016/j.bmc.2008.04.046 Translocator protein 2
33764065 10.1021/acs.jmedchem.0c01808 Translocator protein 2
19133775 10.1021/jm8011678 U-937 2
8691438 10.1021/jm960084f Translocator protein 2
15027878 10.1021/jm030973k Translocator protein 1
16970409 10.1021/jm060020x C6 1
8182701 10.1021/jm00036a007 Translocator protein 1
15027878 10.1021/jm030973k GABA-A receptor; anion channel 1
2846836 10.1021/jm00119a005 Translocator protein 1
8784441 10.1021/jm960251b Y-1 1
7473601 10.1021/jm00023a013 Translocator protein 1
9171882 10.1021/jm960592p SF-188 1
34254805 10.1021/acs.jmedchem.1c00379 Translocator protein 1

Data from ChEMBL 36 via Core Engine