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Compound Detail

CHEMBL578944

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CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578944
Phase Preclinical
Structure Type MOL
InChI Key FECVABMYWNCYPV-UHFFFAOYSA-M
Parent Compound CHEMBL1197632
Active Moiety CHEMBL1197632
7
Targets
20
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
6.83
ALogP
1
HBA
0
HBD
13.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H42BrNO
MW 476.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.53

Activity Summary

EC50 10 meas. best 6.37
IC50 10 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.34 7.34 45.5 1
Plasmodium falciparum
CHEMBL364
 EC50 6.37 6.335 430.0 2
Unchecked
CHEMBL612545
 EC50 6.17 5.71 670.0 2
BJ
CHEMBL614358
 EC50 5.61 5.42 2480.0 4
HEK293
CHEMBL614818
 IC50 5.61 5.4367 2480.0 3
Unchecked
CHEMBL612545
 IC50 5.4 4.892 4010.0 5
HEK293
CHEMBL614818
 EC50 5.34 5.34 4560.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.09 5.09 8150.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.7 4.7 20200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 45.5 nM 7.34 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 430.0 nM 6.37 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 495.0 nM 6.3 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked EC50 = 670.0 nM 6.17 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
BJ EC50 = 2480.0 nM 5.61 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
HEK293 IC50 = 2480.0 nM 5.61 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 3198.0 nM 5.5 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
BJ EC50 = 3956.0 nM 5.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 4010.0 nM 5.4 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 4183.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
HEK293 EC50 = 4560.0 nM 5.34 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 4760.0 nM 5.32 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
BJ EC50 = 5093.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5621.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
HEK293 IC50 = 6372.16 nM 5.2 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 8150.0 nM 5.09 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 16200.0 nM 4.79 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 20200.0 nM 4.7 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Apoptotic protease-activating factor 1 IC50 = 20200.0 nM 4.7 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 56100.0 nM 4.25 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
22096101 10.1126/science.1211936 Plasmodium yoelii 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine