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Compound Detail

CHEMBL216374

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c1ccc(/C(=N/Nc2nc3ccccc3o2)C2CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216374
Phase Preclinical
Structure Type MOL
InChI Key OJHBGWBBPKUSKN-XDJHFCHBSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
3.45
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.59
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 C16H14N4O
MW 278.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.73 6.73 185.0 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 6.73 6.73 185.0 1
HeLa
CHEMBL399
 IC50 5.35 5.35 4466.8 3
HT-29
CHEMBL384
 IC50 4.69 4.69 20417.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Burkitts lymphoma cell IC50 = 185.0 nM 6.73 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 186.21 nM 6.73 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 185.0 nM 6.73 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
HeLa IC50 = 4490.0 nM 5.35 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 4466.84 nM 5.35 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 4490.0 nM 5.35 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HT-29 IC50 = 20590.0 nM 4.69 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 20417.38 nM 4.69 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 20590.0 nM 4.69 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