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Compound Detail

CHEMBL450013

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CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450013
Phase Preclinical
Structure Type MOL
InChI Key RXBGNQVESFBRNB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.32
ALogP
6
HBA
3
HBD
105.5
PSA (Ų)
0.66
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 C18H24N4O4
MW 360.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 7.26 7.26 55.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 55.0 nM 7.26 Inhibition of IL8-induced neutrophil chemotaxis after 45 mins by Boyden chamber ... 17608466
Neutrophil IC50 = 55.0 nM 7.26 Reduction of chemotaxis in human neutrophils assessed as inhibition of IL8-induc... 19362486

Literature References

PubMed DOI Target Context # Activities
17608466 10.1021/jm0704402 Neutrophil 4
17608466 10.1021/jm0704402 Unchecked 2
17608466 10.1021/jm0704402 RAC-alpha serine/threonine-protein kinase 2
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 11 1
19362486 10.1016/j.bmc.2009.03.035 Neutrophil 1
17608466 10.1021/jm0704402 C-C chemokine receptor type 3 1
17608466 10.1021/jm0704402 C-C chemokine receptor type 2 1
17608466 10.1021/jm0704402 C-C chemokine receptor type 1 1
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 9 1
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 8 1
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 1 1
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 3 1
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 12 1
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 13 1
17608466 10.1021/jm0704402 C-X-C chemokine receptor type 2 1
17608466 10.1021/jm0704402 Mitogen-activated protein kinase 14 1
17608466 10.1021/jm0704402 Tyrosine-protein kinase ZAP-70 1
17608466 10.1021/jm0704402 Tyrosine-protein kinase HCK 1
17608466 10.1021/jm0704402 Tyrosine-protein kinase Fgr 1
17608466 10.1021/jm0704402 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine