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Compound Detail

CHEMBL1315457

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

Basic Information

ChEMBL ID CHEMBL1315457
Phase Preclinical
Structure Type MOL
InChI Key RBXJPYMCKQMUHW-UHFFFAOYSA-N
Parent Compound CHEMBL1257056
Active Moiety CHEMBL1257056
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

512.8
MW (Da)
7.73
ALogP
2
HBA
2
HBD
59.8
PSA (Ų)
0.13
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 C34H48I2N4
MW 766.59
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.04

Activity Summary

IC50 7 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.76 5.5733 1740.0 6
Protein kinase C alpha type
CHEMBL299
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycolicibacterium smegmatis IC50 = 1740.0 nM 5.76 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608
Mycolicibacterium smegmatis IC50 = 1740.0 nM 5.76 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608
Protein kinase C alpha type IC50 = 2600.0 nM 5.58 Inhibition of human recombinant PKCalpha 10753478
Mycolicibacterium smegmatis IC50 = 2730.0 nM 5.56 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
Mycolicibacterium smegmatis IC50 = 2730.0 nM 5.56 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
Mycolicibacterium smegmatis IC50 = 3950.0 nM 5.4 Antimycobacterial activity against Mycobacterium smegmatis grown in Luria-Bertan... 19786608
Mycolicibacterium smegmatis IC50 = 3950.0 nM 5.4 Antimycobacterial activity against Mycobacterium smegmatis grown in Luria-Bertan... 19786608

Literature References

PubMed DOI Target Context # Activities
19786608 10.1128/aac.00803-09 Mycolicibacterium smegmatis 12
10753478 10.1021/jm990340z Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine