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Compound Detail

CHEMBL215080

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

Basic Information

ChEMBL ID CHEMBL215080
Phase Preclinical
Structure Type MOL
InChI Key IDAJTSCBISOUSZ-WOJGMQOQSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.45
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.58
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 C15H14N4O
MW 266.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.38

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.7 8.7 2.0 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 8.7 8.7 2.0 1
CCRF-CEM
CHEMBL382
 IC50 8.4 8.4 4.0 3
HeLa
CHEMBL399
 IC50 7.29 7.2833 51.3 3
HT-29
CHEMBL384
 IC50 6.39 6.39 407.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Burkitts lymphoma cell IC50 = 2.0 nM 8.7 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 1.995 nM 8.7 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
CCRF-CEM IC50 = 4.0 nM 8.4 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 3.981 nM 8.4 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 4.0 nM 8.4 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HeLa IC50 = 51.29 nM 7.29 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 52.0 nM 7.28 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 52.0 nM 7.28 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HT-29 IC50 = 409.0 nM 6.39 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 407.38 nM 6.39 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 409.0 nM 6.39 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