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Compound Detail

CHEMBL468724

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COC(=O)c1c(NCC(OC)OC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468724
Phase Preclinical
Structure Type MOL
InChI Key LBRLJTULDWYGEK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.18
ALogP
9
HBA
1
HBD
83.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O5S
MW 441.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 7.51 7.51 31.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 31.22 nM 7.51 Inhibition of chemotaxis in human neutrophils assessed as inhibition of IL8-indu... 19394230

Literature References

PubMed DOI Target Context # Activities
19394230 10.1016/j.bmc.2009.04.006 Neutrophil 3
19394230 10.1016/j.bmc.2009.04.006 ADMET 1

Data from ChEMBL 36 via Core Engine