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Compound Detail

CHEMBL216385

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C/C(=N\Nc1nc2ccccc2o1)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216385
Phase Preclinical
Structure Type MOL
InChI Key CBBXHKJWAJOIPF-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 -1.05

Activity Summary

IC50 12 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.34 5.34 4530.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.26 5.26 5490.0 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 5.26 5.26 5490.0 1
CCRF-CEM
CHEMBL382
 IC50 5.15 5.15 7040.0 3
HT-29
CHEMBL384
 IC50 5.11 5.11 7760.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4530.0 nM 5.34 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 4570.88 nM 5.34 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 4530.0 nM 5.34 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
Burkitts lymphoma cell IC50 = 5490.0 nM 5.26 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 5495.41 nM 5.26 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 5490.0 nM 5.26 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
CCRF-CEM IC50 = 7040.0 nM 5.15 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 7079.46 nM 5.15 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 7040.0 nM 5.15 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HT-29 IC50 = 7760.0 nM 5.11 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 7762.47 nM 5.11 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 7760.0 nM 5.11 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