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Compound Detail

CHEMBL30763

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COc1cc2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30763
Phase Preclinical
Structure Type MOL
InChI Key VVHLRJCWFVPVSW-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
5.66
ALogP
6
HBA
1
HBD
76.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N3O3
MW 397.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.03

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.22 7.0067 60.0 3
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)
CHEMBL2111351
 IC50 7.02 7.02 95.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 60.0 nM 7.22 Inhibitory activity against Dual specificity mitogen-activated protein kinase ki... 11378365
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) IC50 = 95.0 nM 7.02 Inhibition of ERK-phosphorylation by Raf-MEK-ERK in coupled ELISA 11133101
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 100.0 nM 7.0 Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA 11133101
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 160.0 nM 6.8 Inhibitory activity against Dual specificity mitogen-activated protein kinase ki... 11378365

Literature References

PubMed DOI Target Context # Activities
11378365 10.1016/s0960-894x(01)00238-4 Dual specificity mitogen-activated protein kinase kinase 1 2
11133101 10.1016/s0960-894x(00)00580-1 Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) 1
11133101 10.1016/s0960-894x(00)00580-1 Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine