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

CHEMBL414139

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
COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414139
Phase Preclinical
Structure Type MOL
InChI Key LFTHSVHVSCMOQP-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
5.75
ALogP
8
HBA
1
HBD
88.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N4O4
MW 510.59
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.27

Activity Summary

IC50 12 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)
CHEMBL2111351
 IC50 8.62 8.62 2.4 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.62 8.33 2.4 4
LoVo
CHEMBL614721
 IC50 6.72 6.6133 190.0 3
COLO 205
CHEMBL614561
 IC50 6.44 6.44 360.0 1
Mitogen-activated protein kinase; ERK1/ERK2
CHEMBL1907606
 IC50 6.42 6.42 380.0 1
SW-620
CHEMBL612262
 IC50 6.42 6.42 380.0 1
Caco-2
CHEMBL614058
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) IC50 = 2.4 nM 8.62 Inhibition of ERK-phosphorylation by Raf-MEK-ERK in coupled ELISA 11133101
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 2.4 nM 8.62 Inhibitory activity against Dual specificity mitogen-activated protein kinase ki... 11378365
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 4.0 nM 8.4 Inhibitory concentration against Mitogen activated protein kinase kinase kinase ... 12941327
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 7.0 nM 8.15 Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA 11133101
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 7.0 nM 8.15 Inhibitory activity against Dual specificity mitogen-activated protein kinase ki... 11378365
LoVo IC50 = 190.0 nM 6.72 Inhibition of LoVo human colon tumor cell proliferation 11133101
LoVo IC50 = 190.0 nM 6.72 Inhibition of LoVo human colon tumor cell proliferation 11378365
COLO 205 IC50 = 360.0 nM 6.44 Inhibition of COLO 205 human colon tumor cell proliferation 11133101
SW-620 IC50 = 380.0 nM 6.42 Inhibition of SW620 human colon tumor cell proliferation 11133101
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 380.0 nM 6.42 Inhibit ion of MAPK phosphorylation in LoVo cells 12941327
LoVo IC50 = 400.0 nM 6.4 Inhibitory concentration against LoVo cell proliferation, was determined using C... 12941327
Caco-2 IC50 = 5500.0 nM 5.26 Inhibitory concentration against CaCo cell proliferation, was determined using C... 12941327

Literature References

PubMed DOI Target Context # Activities
12941327 10.1016/s0960-894x(03)00640-1 Dual specificity mitogen-activated protein kinase kinase 1 2
12941327 10.1016/s0960-894x(03)00640-1 LoVo 2
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
12941327 10.1016/s0960-894x(03)00640-1 Caco-2 1
12941327 10.1016/s0960-894x(03)00640-1 Mitogen-activated protein kinase; ERK1/ERK2 1
12941327 10.1016/s0960-894x(03)00640-1 Serine/threonine-protein kinase AKT 1
12941327 10.1016/s0960-894x(03)00640-1 Epidermal growth factor receptor 1
11378365 10.1016/s0960-894x(01)00238-4 LoVo 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine