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Compound Detail

CHEMBL423636

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C=CC(=O)NCCSCCCC1(C(=O)O)CC(O)C(NC(C)=O)(C(O)C(O)CO)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423636
Phase Preclinical
Structure Type MOL
InChI Key LGYUFMCRIAQZCQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
-2.00
ALogP
9
HBA
7
HBD
185.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H32N2O9S
MW 464.54
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 0.50

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gallus gallus
CHEMBL613109
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gallus gallus Ki = 400.0 nM 6.4 Tested for inhibition of agglutination of chicken erythrocytes in vitro 8459405

Literature References

PubMed DOI Target Context # Activities
8459405 10.1021/jm00058a016 Gallus gallus 1

Data from ChEMBL 36 via Core Engine