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Compound Detail

CHEMBL148268

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O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148268
Phase Preclinical
Structure Type MOL
InChI Key DIJZGPDWOUDFDS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

540.4
MW (Da)
2.44
ALogP
5
HBA
0
HBD
73.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25IN4O3S
MW 540.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.13

Activity Summary

IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3262
 IC50 7.09 7.09 82.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 82.0 nM 7.09 In vitro inhibitory activity of the compound against rat microsomal 2,3-Oxidosqu... 11150166

Literature References

PubMed DOI Target Context # Activities
11150166 10.1021/jm000139k Unchecked 3
11150166 10.1021/jm000139k Lanosterol synthase 2
11150166 10.1021/jm000139k ADMET 1
11150166 10.1021/jm000139k No relevant target 1

Data from ChEMBL 36 via Core Engine