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Compound Detail

CHEMBL512810

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CC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512810
Phase Preclinical
Structure Type MOL
InChI Key KFNBADFRNNZGNZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.53
ALogP
7
HBA
1
HBD
59.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O2S
MW 408.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 8.16 8.16 6.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 6.86 nM 8.16 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