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Compound Detail

CHEMBL1256847

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Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256847
Phase Preclinical
Structure Type MOL
InChI Key BTXPITUAZUILEM-UHFFFAOYSA-N
Parent Compound CHEMBL333826
Active Moiety CHEMBL333826
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.7
MW (Da)
6.17
ALogP
2
HBA
2
HBD
59.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40I2N4
MW 710.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.05

Activity Summary

IC50 8 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.9 6.6 125.9 7
Protein kinase C alpha type
CHEMBL299
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 125.89 nM 6.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 158.49 nM 6.8 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 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 316.23 nM 6.5 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 316.23 nM 6.5 Antiplasmodial activity against Plasmodium falciparum Dd2 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 = 316.23 nM 6.5 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Protein kinase C alpha type IC50 = 11000.0 nM 4.96 Inhibition of human recombinant PKCalpha 10753478

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
10753478 10.1021/jm990340z Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine