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Compound Detail

CHEMBL217538

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C/C(=N\Nc1nc2ccccc2o1)c1nccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217538
Phase Preclinical
Structure Type MOL
InChI Key ILMSGNRXBMOZBQ-CIAFOILYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
4.21
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.45
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 C18H14N4O
MW 302.34
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.02

Activity Summary

IC50 12 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.7 199.5 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 6.7 6.7 200.0 1
HeLa
CHEMBL399
 IC50 6.47 6.47 338.8 3
CCRF-CEM
CHEMBL382
 IC50 6.46 6.46 346.7 3
HT-29
CHEMBL384
 IC50 5.71 5.71 1930.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Burkitts lymphoma cell IC50 = 200.0 nM 6.7 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 199.53 nM 6.7 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
HeLa IC50 = 340.0 nM 6.47 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 338.84 nM 6.47 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 340.0 nM 6.47 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
CCRF-CEM IC50 = 350.0 nM 6.46 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 346.74 nM 6.46 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 350.0 nM 6.46 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HT-29 IC50 = 1930.0 nM 5.71 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 1949.84 nM 5.71 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 1930.0 nM 5.71 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