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Compound Detail

CHEMBL238489

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CCc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238489
Phase Preclinical
Structure Type MOL
InChI Key LWSALICSCCKUIZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
0.04
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.62
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 C13H19N5O2
MW 277.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 6.3 6.3 500.0 1
HT-29
CHEMBL384
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3646.89 ng.hr.mL-1 Mus musculus
Cmax 21600.0 nM Mus musculus
T1/2 0.2117 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 500.0 nM 6.3 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 1300.0 nM 5.89 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 4
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