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Compound Detail

CHEMBL5597088

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NC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597088
Phase Preclinical
Structure Type MOL
InChI Key NSGZQBYHUFFMIZ-HHCCDPJTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
3.70
ALogP
4
HBA
2
HBD
94.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2N3O3
MW 406.27
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inositol hexakisphosphate kinase 1
CHEMBL4523418
 IC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inositol hexakisphosphate kinase 1 IC50 = 28.0 nM 7.55 Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 min... 39096294

Literature References

PubMed DOI Target Context # Activities
39096294 10.1021/acs.jmedchem.4c00190 ADMET 2
39096294 10.1021/acs.jmedchem.4c00190 Inositol hexakisphosphate kinase 1 1

Data from ChEMBL 36 via Core Engine