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Compound Detail

CHEMBL263972

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C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263972
Phase Preclinical
Structure Type MOL
InChI Key PTVCYHXWKZIOKB-UHFFFAOYSA-L
Parent Compound CHEMBL1182747
Active Moiety CHEMBL1182747
5
Targets
20
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

648.9
MW (Da)
6.38
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H48Br2N4O4
MW 808.66
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -0.14

Activity Summary

IC50 17 meas. best 10.05
EC50 3 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.05 7.63 0.1 15
Muscarinic acetylcholine receptor M2
CHEMBL4781
 EC50 7.86 7.86 13.8 1
Unchecked
CHEMBL612545
 IC50 5.59 5.515 2590.0 2
Hexokinase-1
CHEMBL2688
 EC50 4.75 4.75 17900.0 1
Hexokinase HKDC1
CHEMBL1741200
 EC50 4.69 4.69 20400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.09 nM 10.05 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.35 nM 9.46 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.52 nM 9.28 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.56 nM 9.25 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.63 nM 9.2 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.66 nM 9.18 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1.86 nM 8.73 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Muscarinic acetylcholine receptor M2 EC50 = 13.8 nM 7.86 Effective concentration required to inhibit dissociation of [3H]NMS from porcine... 12620079
Plasmodium falciparum IC50 = 100.0 nM 7.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 316.23 nM 6.5 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 501.19 nM 6.3 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 501.19 nM 6.3 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 630.96 nM 6.2 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 630.96 nM 6.2 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 2590.0 nM 5.59 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 3640.0 nM 5.44 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Plasmodium falciparum IC50 = 7990.0 nM 5.1 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 20382538
Hexokinase-1 EC50 = 17900.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Hexokinase HKDC1 EC50 = 20400.0 nM 4.69 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 14
12620079 10.1021/jm021017q Muscarinic acetylcholine receptor M2 4
20382538 10.1016/j.bmc.2010.03.067 Plasmodium falciparum 1
20382538 10.1016/j.bmc.2010.03.067 ADMET 1

Data from ChEMBL 36 via Core Engine