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Compound Detail

CHEMBL5565332

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CC(C)(Sc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)CCC2)C(=O)O

Basic Information

ChEMBL ID CHEMBL5565332
Phase Preclinical
Structure Type MOL
InChI Key ZYQIWPSQXMRRHJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
5.69
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O2S
MW 419.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 5.4 5.4 3960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
38482820 10.1021/acs.jmedchem.4c00136 Mus musculus 2
38482820 10.1021/acs.jmedchem.4c00136 Solute carrier family 22 member 12 1

Data from ChEMBL 36 via Core Engine