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

CHEMBL4866649

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
NC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866649
Phase Preclinical
Structure Type MOL
InChI Key CPIXJBLUTUTAEN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.27
ALogP
4
HBA
3
HBD
117.9
PSA (Ų)
0.47
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 C20H15FN4O3S
MW 410.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.98

Activity Summary

IC50 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 7.08 7.08 83.0 1
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 IC50 7.02 7.02 96.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.083 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 83.0 nM 7.08 Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed... 34676038
Dual specificity mitogen-activated protein kinase kinase 7 IC50 = 96.0 nM 7.02 Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed... 34676038

Literature References

PubMed DOI Target Context # Activities
34676038 10.1021/acsmedchemlett.1c00376 Unchecked 9
34676038 10.1021/acsmedchemlett.1c00376 Dual specificity mitogen-activated protein kinase kinase 4 6
34676038 10.1021/acsmedchemlett.1c00376 Dual specificity mitogen-activated protein kinase kinase 7 4
34676038 10.1021/acsmedchemlett.1c00376 Dual specificity mitogen-activated protein kinase kinase 3 3
34676038 10.1021/acsmedchemlett.1c00376 Dual specificity mitogen-activated protein kinase kinase 6 3
34676038 10.1021/acsmedchemlett.1c00376 Dual specificity mitogen-activated protein kinase kinase 2 3
34676038 10.1021/acsmedchemlett.1c00376 Dual specificity mitogen-activated protein kinase kinase 1 3
34676038 10.1021/acsmedchemlett.1c00376 HPAF-II 2
34676038 10.1021/acsmedchemlett.1c00376 Dual specificity mitogen-activated protein kinase kinase 5 2
34676038 10.1021/acsmedchemlett.1c00376 MIA PaCa-2 2
34676038 10.1021/acsmedchemlett.1c00376 Mitogen-activated protein kinase 8 1
34676038 10.1021/acsmedchemlett.1c00376 Cytochrome P450 2C9 1
34676038 10.1021/acsmedchemlett.1c00376 Cytochrome P450 2D6 1
34676038 10.1021/acsmedchemlett.1c00376 Cytochrome P450 3A4 1
34676038 10.1021/acsmedchemlett.1c00376 ADMET 1
34676038 10.1021/acsmedchemlett.1c00376 No relevant target 1
34676038 10.1021/acsmedchemlett.1c00376 Mitogen-activated protein kinase 10 1
34676038 10.1021/acsmedchemlett.1c00376 Mitogen-activated protein kinase 9 1
34676038 10.1021/acsmedchemlett.1c00376 Serine/threonine-protein kinase B-raf 1
34676038 10.1021/acsmedchemlett.1c00376 Mitogen-activated protein kinase 3 1

Data from ChEMBL 36 via Core Engine