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Compound Detail

CHEMBL1256728

ISOPROPALIN
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CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256728
Name ISOPROPALIN
Phase Preclinical
Structure Type MOL
InChI Key NEKOXWSIMFDGMA-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.25
ALogP
5
HBA
0
HBD
89.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H23N3O4
MW 309.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.78

Activity Summary

IC50 12 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 6.06 5.3675 880.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 880.0 nM 6.06 Antimicrobial activity against Toxoplasma gondii RH infected in HFF cells by pla... 20145086
Toxoplasma gondii IC50 = 2200.0 nM 5.66 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6... 20145086
Toxoplasma gondii IC50 = 2200.0 nM 5.66 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 2200.0 nM 5.66 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 3400.0 nM 5.47 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin H2... 20145086
Toxoplasma gondii IC50 = 3500.0 nM 5.46 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2... 20145086
Toxoplasma gondii IC50 = 4000.0 nM 5.4 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 4300.0 nM 5.37 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 7000.0 nM 5.16 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4... 20145086
Toxoplasma gondii IC50 = 13500.0 nM 4.87 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 15000.0 nM 4.82 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin L1... 20145086
Toxoplasma gondii IC50 = 15000.0 nM 4.82 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin T2... 20145086

Literature References

PubMed DOI Target Context # Activities
20145086 10.1128/aac.01150-09 Toxoplasma gondii 12

Data from ChEMBL 36 via Core Engine