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Compound Detail

CHEMBL386103

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

Basic Information

ChEMBL ID CHEMBL386103
Phase Preclinical
Structure Type MOL
InChI Key QLCTYQYEXKMVLR-LICLKQGHSA-N
7
Targets
15
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.06
ALogP
5
HBA
1
HBD
63.3
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 C14H12N4O
MW 252.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.53

Activity Summary

IC50 12 meas. best 8.05
Kd 2 meas. best 7.11
EC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TOV112D
CHEMBL3707166
 EC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.05 8.05 8.9 2
Burkitts lymphoma cell
CHEMBL614365
 IC50 8.05 8.05 9.0 1
CCRF-CEM
CHEMBL382
 IC50 7.82 7.82 15.0 3
HeLa
CHEMBL399
 IC50 7.64 7.64 22.9 3
No relevant target
CHEMBL2362975
 Kd 7.11 7.08 77.0 2
HT-29
CHEMBL384
 IC50 6.88 6.88 131.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TOV112D EC50 = 6.0 nM 8.22 Growth inhibition of human TOV112D cells harbouring p53 R175H mutant incubated f... 33538587
Burkitts lymphoma cell IC50 = 9.0 nM 8.05 Antiproliferative activity against Burkitt cells by MTT assay 17034140
NON-PROTEIN TARGET IC50 = 8.913 nM 8.05 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
NON-PROTEIN TARGET IC50 = 9.0 nM 8.05 Cytotoxicity against Homo sapiens (human) Burkitt lymphoma cells assessed as gro... -
CCRF-CEM IC50 = 15.0 nM 7.82 Antiproliferative activity against CCRF-CEM cells by MTT assay 17034140
CCRF-CEM IC50 = 15.14 nM 7.82 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
CCRF-CEM IC50 = 15.0 nM 7.82 Cytotoxicity against Homo sapiens (human) CCRF-CEM cells assessed as growth inhi... -
HeLa IC50 = 23.0 nM 7.64 Antiproliferative activity against HeLa cells by SRB assay 17034140
HeLa IC50 = 22.91 nM 7.64 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
HeLa IC50 = 23.0 nM 7.64 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... -
No relevant target Kd = 77.0 nM 7.11 Binding affinity to Zn(II)+ incubated for 60 mins using FluoZin-3 by fuorescence... 33538587
No relevant target Kd = 90.0 nM 7.05 Binding affinity to Zn(II)+ incubated for 60 mins using RhodZin-3 by fuorescence... 33538587
HT-29 IC50 = 132.0 nM 6.88 Antiproliferative activity against HT29 cells by SRB assay 17034140
HT-29 IC50 = 131.83 nM 6.88 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -
HT-29 IC50 = 132.0 nM 6.88 Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as growth inhibit... -

Literature References

PubMed DOI Target Context # Activities
33538587 10.1021/acs.jmedchem.0c01360 Unchecked 3
- 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
33538587 10.1021/acs.jmedchem.0c01360 No relevant target 2
33538587 10.1021/acs.jmedchem.0c01360 NCI-H1299 2
33538587 10.1021/acs.jmedchem.0c01360 TOV112D 1
33538587 10.1021/acs.jmedchem.0c01360 Sodium-dependent noradrenaline transporter 1
33538587 10.1021/acs.jmedchem.0c01360 5-hydroxytryptamine receptor 2A 1
33538587 10.1021/acs.jmedchem.0c01360 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33538587 10.1021/acs.jmedchem.0c01360 Mu-type opioid receptor 1
33538587 10.1021/acs.jmedchem.0c01360 NCI-H460 1
33538587 10.1021/acs.jmedchem.0c01360 ADMET 1
17034140 10.1021/jm060232u Burkitts lymphoma cell 1
17034140 10.1021/jm060232u HT-29 1
17034140 10.1021/jm060232u HeLa 1
17034140 10.1021/jm060232u CCRF-CEM 1

Data from ChEMBL 36 via Core Engine