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Compound Detail

CHEMBL4759207

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COc1cc(N/N=C(\C)c2ccccn2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759207
Phase Preclinical
Structure Type MOL
InChI Key PDPDTDKZONPCIP-CXUHLZMHSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
1.72
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N5O
MW 243.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.74

Activity Summary

IC50 14 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.59 7.58 25.7 2
MES-SA/Dx5
CHEMBL613827
 IC50 7.02 6.77 95.0 3
A2780
CHEMBL614004
 IC50 6.88 6.865 131.8 2
MES-SA
CHEMBL614343
 IC50 6.58 6.5433 260.0 3
KB 3-1
CHEMBL614590
 IC50 6.45 6.445 354.8 2
KB-V1
CHEMBL4296451
 IC50 6.31 6.31 489.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25.7 nM 7.59 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 27.0 nM 7.57 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MES-SA/Dx5 IC50 = 95.0 nM 7.02 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
A2780 IC50 = 131.83 nM 6.88 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 140.0 nM 6.85 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 220.0 nM 6.66 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 234.42 nM 6.63 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA IC50 = 260.0 nM 6.58 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 260.0 nM 6.58 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 338.84 nM 6.47 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
KB 3-1 IC50 = 354.81 nM 6.45 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 360.0 nM 6.44 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB-V1 IC50 = 489.78 nM 6.31 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 490.0 nM 6.31 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 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 4
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 3
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
27161177 10.1016/j.ejmech.2016.03.078 HFF 1

Data from ChEMBL 36 via Core Engine