Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL31733

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31733
Phase Preclinical
Structure Type MOL
InChI Key GSVIQADQNZROAL-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
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 -0.94

Activity Summary

IC50 10 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.21 7.8125 6.2 4
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)
CHEMBL2111351
 IC50 8.05 8.05 9.0 1
LoVo
CHEMBL614721
 IC50 6.2 6.2 630.0 3
COLO 205
CHEMBL614561
 IC50 5.84 5.84 1430.0 1
SW-620
CHEMBL612262
 IC50 5.82 5.82 1500.0 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 = 6.2 nM 8.21 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 = 9.0 nM 8.05 Inhibition of ERK-phosphorylation by Raf-MEK-ERK in coupled ELISA 11133101
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 9.0 nM 8.05 Inhibition of Dual specificity mitogen-activated protein kinase kinase (MEK-1) 11814812
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 30.0 nM 7.52 Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA 11133101
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 34.0 nM 7.47 Inhibitory activity against Dual specificity mitogen-activated protein kinase ki... 11378365
LoVo IC50 = 630.0 nM 6.2 Inhibition of LoVo human colon tumor cell proliferation 11133101
LoVo IC50 = 630.0 nM 6.2 Inhibition of LoVo human colon tumor cell proliferation 11378365
LoVo IC50 = 630.0 nM 6.2 Inhibition of LOVO cell proliferation 11814812
COLO 205 IC50 = 1430.0 nM 5.84 Inhibition of COLO 205 human colon tumor cell proliferation 11133101
SW-620 IC50 = 1500.0 nM 5.82 Inhibition of SW620 human colon tumor cell proliferation 11133101

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
11133101 10.1016/s0960-894x(00)00580-1 COLO 205 1
11133101 10.1016/s0960-894x(00)00580-1 LoVo 1
11133101 10.1016/s0960-894x(00)00580-1 SW-620 1
11378365 10.1016/s0960-894x(01)00238-4 LoVo 1
11814812 10.1016/s0960-894x(01)00776-4 Dual specificity mitogen-activated protein kinase kinase 1 1
11814812 10.1016/s0960-894x(01)00776-4 LoVo 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine