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Compound Detail

CHEMBL4755683

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CCc1ccc(/C=N/Nc2cc(OC)ncn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755683
Phase Preclinical
Structure Type MOL
InChI Key LLJKEGAJHILFJK-CAOOACKPSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
1.89
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N5O
MW 257.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.63

Activity Summary

IC50 12 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.21 6.205 616.6 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.96 5.82 1110.0 2
KB 3-1
CHEMBL614590
 IC50 5.91 5.91 1230.0 2
A2780
CHEMBL614004
 IC50 5.89 5.89 1288.2 2
KB-V1
CHEMBL4296451
 IC50 5.81 5.805 1548.8 2
MES-SA
CHEMBL614343
 IC50 5.81 5.72 1550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 616.6 nM 6.21 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 630.0 nM 6.2 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MES-SA/Dx5 IC50 = 1110.0 nM 5.96 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
KB 3-1 IC50 = 1230.27 nM 5.91 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 1230.0 nM 5.91 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
A2780 IC50 = 1288.25 nM 5.89 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 1300.0 nM 5.89 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
MES-SA IC50 = 1550.0 nM 5.81 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
KB-V1 IC50 = 1548.82 nM 5.81 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 1570.0 nM 5.8 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 2110.0 nM 5.68 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA IC50 = 2330.0 nM 5.63 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 5
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 3
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 2
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2

Data from ChEMBL 36 via Core Engine