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Compound Detail

CHEMBL1369932

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CC[n+]1c(C)sc2c(C)cc(C)cc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1369932
Phase Preclinical
Structure Type MOL
InChI Key JMWLVRGYKGOHDR-UHFFFAOYSA-M
Parent Compound CHEMBL1616851
Active Moiety CHEMBL1616851
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
3.13
ALogP
1
HBA
0
HBD
3.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16INS
MW 333.24
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.96 4.96 10848.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mannose-6-phosphate isomerase IC50 = 10848.0 nM 4.96 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -

Data from ChEMBL 36 via Core Engine