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Compound Detail

CHEMBL519490

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CC1Cc2cc3c(cc2C1)[n+]([O-])c(CCCO)n[n+]3[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519490
Phase Preclinical
Structure Type MOL
InChI Key XCLYCIYLMXYDBC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
0.16
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17N3O3
MW 275.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.41

Activity Summary

IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 5.1 5.1 8000.0 1
HT-29
CHEMBL384
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 8000.0 nM 5.1 Cytotoxicity against human SiHa cells after 4 hrs under strict hypoxic condition 18847185
HT-29 IC50 = 13000.0 nM 4.89 Cytotoxicity against human HT-29 cells after 4 hrs under strict hypoxic conditio... 18847185

Literature References

PubMed DOI Target Context # Activities
18847185 10.1021/jm800967h HT-29 6
18847185 10.1021/jm800967h SiHa 2
18847185 10.1021/jm800967h No relevant target 1

Data from ChEMBL 36 via Core Engine