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Compound Detail

CHEMBL1223066

DINITRAMINE
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CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1223066
Name DINITRAMINE
Phase Preclinical
Structure Type MOL
InChI Key OFDYMSKSGFSLLM-UHFFFAOYSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.2
MW (Da)
2.95
ALogP
6
HBA
1
HBD
115.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13F3N4O4
MW 322.24
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

IC50 13 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 7.35 6.1408 45.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 45.0 nM 7.35 Antimicrobial activity against Toxoplasma gondii RH infected in HFF cells by pla... 20145086
Toxoplasma gondii IC50 = 70.0 nM 7.16 Antimicrobial activity against Toxoplasma gondii infected in HFF after 8 days by... 20675138
Toxoplasma gondii IC50 = 89.0 nM 7.05 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 320.0 nM 6.5 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 320.0 nM 6.5 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 330.0 nM 6.48 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 370.0 nM 6.43 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2... 20145086
Toxoplasma gondii IC50 = 420.0 nM 6.38 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6... 20145086
Toxoplasma gondii IC50 = 510.0 nM 6.29 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin H2... 20145086
Toxoplasma gondii IC50 = 3400.0 nM 5.47 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4... 20145086
Toxoplasma gondii IC50 = 12500.0 nM 4.9 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin L1... 20145086
Toxoplasma gondii IC50 = 18400.0 nM 4.74 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 26600.0 nM 4.58 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 14
20675138 10.1016/j.bmcl.2010.07.003 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine