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Compound Detail

CHEMBL216889

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C(=N/Nc1nc2ccccc2o1)\c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216889
Phase Preclinical
Structure Type MOL
InChI Key CBTWTJWZPKFAKO-OQLLNIDSSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

238.2
MW (Da)
2.67
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.56
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 C13H10N4O
MW 238.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.78

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.3 8.3 5.0 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 8.3 8.3 5.0 1
CCRF-CEM
CHEMBL382
 IC50 7.4 7.4 39.8 3
HeLa
CHEMBL399
 IC50 6.11 6.11 774.0 3
HT-29
CHEMBL384
 IC50 5.84 5.84 1443.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Burkitts lymphoma cell IC50 = 5.0 nM 8.3 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 5.012 nM 8.3 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
CCRF-CEM IC50 = 40.0 nM 7.4 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 39.81 nM 7.4 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 40.0 nM 7.4 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HeLa IC50 = 774.0 nM 6.11 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 776.25 nM 6.11 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 774.0 nM 6.11 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HT-29 IC50 = 1443.0 nM 5.84 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 1445.44 nM 5.84 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 1443.0 nM 5.84 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 CCRF-CEM 2
- 10.1007/s00044-010-9510-3 NON-PROTEIN TARGET 2
17034140 10.1021/jm060232u Burkitts lymphoma cell 1
17034140 10.1021/jm060232u CCRF-CEM 1
17034140 10.1021/jm060232u HeLa 1
17034140 10.1021/jm060232u HT-29 1

Data from ChEMBL 36 via Core Engine