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Compound Detail

CHEMBL4865410

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Nc1ccc(-c2cnc3[nH]nc(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865410
Phase Preclinical
Structure Type MOL
InChI Key UPJZIJDYXTYCDV-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
4.66
ALogP
6
HBA
3
HBD
130.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19F2N5O3S
MW 519.53
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

Kd 6 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 Kd 8.82 8.82 1.5 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Kd 8.24 8.24 5.8 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Kd 8.02 8.02 9.5 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Kd 6.85 6.85 140.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 Kd 6.21 6.21 610.0 1
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 Kd 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 4 Kd = 1.5 nM 8.82 Binding affinity to wild-type human partial length MKK4 (S84 to D399 residues) e... 33794385
Mitogen-activated protein kinase kinase kinase kinase 5 Kd = 5.8 nM 8.24 Binding affinity to wild-type human partial length MAP4K5 (M1 to P297 residues) ... 33794385
Mitogen-activated protein kinase kinase kinase 20 Kd = 9.5 nM 8.02 Binding affinity to wild-type human partial length ZAK (M1 to L331 residues) exp... 33794385
Mitogen-activated protein kinase 8 Kd = 140.0 nM 6.85 Binding affinity to wild-type human full length JNK1 (M1 to Q384 residues) expre... 33794385
Serine/threonine-protein kinase B-raf Kd = 610.0 nM 6.21 Binding affinity to wild-type human partial length BRAF (S429 to E741 residues) ... 33794385
Dual specificity mitogen-activated protein kinase kinase 7 Kd = 5000.0 nM 5.3 Binding affinity to wild-type human full length MKK7 (M1 to R419 residues) expre... 33794385

Literature References

PubMed DOI Target Context # Activities
33794385 10.1016/j.ejmech.2021.113371 Dual specificity mitogen-activated protein kinase kinase 4 3
33794385 10.1016/j.ejmech.2021.113371 Unchecked 3
33794385 10.1016/j.ejmech.2021.113371 Serine/threonine-protein kinase B-raf 2
33794385 10.1016/j.ejmech.2021.113371 Mitogen-activated protein kinase 8 2
33794385 10.1016/j.ejmech.2021.113371 Mitogen-activated protein kinase kinase kinase kinase 5 2
33794385 10.1016/j.ejmech.2021.113371 Dual specificity mitogen-activated protein kinase kinase 7 2
33794385 10.1016/j.ejmech.2021.113371 Mitogen-activated protein kinase kinase kinase 20 2

Data from ChEMBL 36 via Core Engine