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Compound Detail

CHEMBL241029

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COCCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241029
Phase Preclinical
Structure Type MOL
InChI Key RZBHVVAEOHCFDO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
-0.50
ALogP
7
HBA
1
HBD
100.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21N5O4
MW 323.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 5.68 5.68 2100.0 1
HT-29
CHEMBL384
 IC50 5.42 5.42 3800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16597.56 ng.hr.mL-1 Mus musculus
Cmax 48600.0 nM Mus musculus
T1/2 0.565 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 2100.0 nM 5.68 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 3800.0 nM 5.42 Cytotoxicity against human HT29 cells under hypoxic conditions after 4 hrs 18001018

Literature References

PubMed DOI Target Context # Activities
18001018 10.1021/jm070670g HT-29 6
18001018 10.1021/jm070670g Mus musculus 4
18001018 10.1021/jm070670g SiHa 2
18001018 10.1021/jm070670g No relevant target 1

Data from ChEMBL 36 via Core Engine