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Compound Detail

CHEMBL406592

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C/C(=N\Nc1nc2ccccc2o1)c1cccnn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406592
Phase Preclinical
Structure Type MOL
InChI Key CFTJPUFJUOJTJX-CXUHLZMHSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.45
ALogP
6
HBA
1
HBD
76.2
PSA (Ų)
0.57
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 C13H11N5O
MW 253.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.57

Activity Summary

IC50 12 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.14 6.14 720.0 3
HeLa
CHEMBL399
 IC50 5.93 5.93 1174.9 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.89 5.89 1288.2 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 5.89 5.89 1300.0 1
HT-29
CHEMBL384
 IC50 5.58 5.58 2630.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 720.0 nM 6.14 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 724.44 nM 6.14 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 720.0 nM 6.14 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HeLa IC50 = 1180.0 nM 5.93 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 1174.9 nM 5.93 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 1180.0 nM 5.93 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
Burkitts lymphoma cell IC50 = 1300.0 nM 5.89 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 1288.25 nM 5.89 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
HT-29 IC50 = 2640.0 nM 5.58 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 2630.27 nM 5.58 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 2640.0 nM 5.58 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