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Compound Detail

CHEMBL5200819

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O=S(=O)(N[C@@H](CO)Cc1ccc(O)cc1)c1ccc(-c2ccnc3[nH]ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200819
Phase Preclinical
Structure Type MOL
InChI Key WLAVVBNYUOQVLD-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
2.82
ALogP
5
HBA
4
HBD
115.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4S
MW 423.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Nek1
CHEMBL5855
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Nek1 IC50 = 1600.0 nM 5.8 Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K pe... 35081715

Literature References

PubMed DOI Target Context # Activities
35081715 10.1021/acs.jmedchem.0c02118 Serine/threonine-protein kinase Nek1 2

Data from ChEMBL 36 via Core Engine