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Compound Detail

CHEMBL239533

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Cc1ccc2c(c1)[n+]([O-])c(NCCN1C(C)CCCC1C)n[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239533
Phase Preclinical
Structure Type MOL
InChI Key XTMGCVNZYHMNJA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.48
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N5O2
MW 331.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 6.1 6.1 800.0 1
HT-29
CHEMBL384
 IC50 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6074.93 ng.hr.mL-1 Mus musculus
Cmax 19600.0 nM Mus musculus
T1/2 0.3183 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 800.0 nM 6.1 Cytotoxicity against human SiHa cells under hypoxic conditions after 4 hrs 18001018
HT-29 IC50 = 2800.0 nM 5.55 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 5
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