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Compound Detail

CHEMBL4879048

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NS(=O)(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4879048
Phase Preclinical
Structure Type MOL
InChI Key PKPLGKVAJMCSQQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.02
ALogP
3
HBA
2
HBD
88.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10FN3O2S
MW 291.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 7.21 7.21 61.0 1
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 IC50 6.27 6.27 540.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.9 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 = 61.0 nM 7.21 Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed... 34676038
Dual specificity mitogen-activated protein kinase kinase 7 IC50 = 540.0 nM 6.27 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 2 3
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 1 3
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 HPAF-II 2
34676038 10.1021/acsmedchemlett.1c00376 Cytochrome P450 3A4 1
34676038 10.1021/acsmedchemlett.1c00376 Cytochrome P450 2C19 1
34676038 10.1021/acsmedchemlett.1c00376 Cytochrome P450 1A2 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 3A5 1
34676038 10.1021/acsmedchemlett.1c00376 ADMET 1
34676038 10.1021/acsmedchemlett.1c00376 No relevant target 1
34676038 10.1021/acsmedchemlett.1c00376 HEK-293T 1

Data from ChEMBL 36 via Core Engine