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Compound Detail

CHEMBL5279010

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Cl.Fc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2scnc2c1

Basic Information

ChEMBL ID CHEMBL5279010
Phase Preclinical
Structure Type MOL
InChI Key SRFWRSIOYSBFGN-UHFFFAOYSA-N
Parent Compound CHEMBL5316064
Active Moiety CHEMBL5316064
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.44
ALogP
8
HBA
2
HBD
78.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClFN7S
MW 457.97
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
IC50 6.67 6.67 216.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
36800260 10.1021/acs.jmedchem.3c00106 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1

Data from ChEMBL 36 via Core Engine