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Compound Detail

CHEMBL63154

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CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63154
Phase Preclinical
Structure Type MOL
InChI Key VUWXAQFLTSBUDB-UHFFFAOYSA-N
6
Targets
15
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
7.51
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37FN2O
MW 436.62
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.66

Activity Summary

IC50 9 meas. best 8.0
Ki 4 meas. best 8.49
EC50 1 meas. best 8.52
Kd 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.52 8.52 3.0 1
Translocator protein
CHEMBL5742
 Ki 8.49 8.49 3.2 1
Translocator protein
CHEMBL5742
 Kd 8.4 8.4 4.0 1
Translocator protein
CHEMBL4552
 Ki 8.36 8.33 4.4 2
Unchecked
CHEMBL612545
 Ki 8.36 8.36 4.4 1
Translocator protein
CHEMBL2149
 IC50 8.0 8.0 10.0 1
Translocator protein
CHEMBL4552
 IC50 8.0 8.0 10.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.5 5.2286 3162.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 3.0 nM 8.52 Concentration required to stimulate pregnenolone formation in the mitochondria o... 9873493
Translocator protein Ki = 3.25 nM 8.49 Inhibition of TSPO (unknown origin) 27855359
Translocator protein Kd = 4.0 nM 8.4 Binding affinity to human PBR 18472268
Unchecked Ki = 4.4 nM 8.36 Binding affinity was determined as the ability to displace [3H]4''CD from the (m... 9873493
Translocator protein Ki = 4.4 nM 8.36 Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine re... 8411007
Translocator protein Ki = 5.0 nM 8.3 Displacement of [3H]PK11195 from TSPO in rat cortex 19133775
Translocator protein IC50 = 10.0 nM 8.0 Displacement of [3H]PK11195 binding from peripheral benzodiazepine receptor in C... 8691438
Translocator protein IC50 = 10.0 nM 8.0 Displacement of [3H]PK11195 binding from peripheral benzodiazepine receptor in M... 8691438
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
8411007 10.1021/jm00072a010 Rattus norvegicus 6
8411007 10.1021/jm00072a010 GABA-A receptor; anion channel 4
8411007 10.1021/jm00072a010 Unchecked 4
9873493 10.1016/s0960-894x(98)00374-6 Rattus norvegicus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8411007 10.1021/jm00072a010 Adrenergic receptor alpha 2
8411007 10.1021/jm00072a010 Opioid receptor 2
8691438 10.1021/jm960084f Translocator protein 2
8411007 10.1021/jm00072a010 Serotonin 1 (5-HT1) receptor 1
8411007 10.1021/jm00072a010 Gastrin/cholecystokinin type B receptor 1
8411007 10.1021/jm00072a010 Adrenergic receptor beta 1
8411007 10.1021/jm00072a010 Glutamate NMDA receptor 1
8411007 10.1021/jm00072a010 Cannabinoid receptor 1 1
8411007 10.1021/jm00072a010 Translocator protein 1
18472268 10.1016/j.bmc.2008.04.046 Translocator protein 1
19133775 10.1021/jm8011678 Translocator protein 1
17417631 10.1038/nchembio873 Unchecked 1
9873493 10.1016/s0960-894x(98)00374-6 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine