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Compound Detail

CHEMBL519957

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CCOC(=O)c1c(NCCNc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519957
Phase Preclinical
Structure Type MOL
InChI Key JNVYTLWNCSBPTE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
5.06
ALogP
8
HBA
2
HBD
77.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O3S
MW 486.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 9.21 9.21 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 0.61 nM 9.21 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
19394230 10.1016/j.bmc.2009.04.006 C-X-C chemokine receptor type 1 1
19394230 10.1016/j.bmc.2009.04.006 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine