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Compound Detail

CHEMBL215178

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C/C(=N\Nc1nc2ccccc2o1)c1cccc[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215178
Phase Preclinical
Structure Type MOL
InChI Key LSNSTHTVNOVPHR-MHWRWJLKSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
2.30
ALogP
5
HBA
1
HBD
77.4
PSA (Ų)
0.34
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 C14H12N4O2
MW 268.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.20

Activity Summary

IC50 9 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.57 7.57 26.9 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 7.57 7.57 27.0 1
HeLa
CHEMBL399
 IC50 6.54 6.54 288.0 3
HT-29
CHEMBL384
 IC50 5.32 5.32 4781.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Burkitts lymphoma cell IC50 = 27.0 nM 7.57 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 26.92 nM 7.57 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
HeLa IC50 = 288.0 nM 6.54 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 288.4 nM 6.54 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 288.0 nM 6.54 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HT-29 IC50 = 4781.0 nM 5.32 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 4786.3 nM 5.32 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 4781.0 nM 5.32 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9510-3 HT-29 2
- 10.1007/s00044-010-9510-3 HeLa 2
- 10.1007/s00044-010-9510-3 NON-PROTEIN TARGET 2
17034140 10.1021/jm060232u Burkitts lymphoma cell 1
17034140 10.1021/jm060232u HeLa 1
17034140 10.1021/jm060232u HT-29 1

Data from ChEMBL 36 via Core Engine