Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1089793

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089793
Phase Preclinical
Structure Type MOL
InChI Key QIBDSCJTWMYQTC-OAQYLSRUSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
2.36
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30F5N5O3
MW 567.56
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -2.11

Activity Summary

IC50 3 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 8.43 7.3167 3.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 3.7 nM 8.43 Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed a... 20223662
C-C chemokine receptor type 2 IC50 = 10.0 nM 8.0 Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-i... 20223662
C-C chemokine receptor type 2 IC50 = 3040.0 nM 5.52 Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA ce... 20223662

Literature References

PubMed DOI Target Context # Activities
20223662 10.1016/j.bmcl.2010.02.072 C-C chemokine receptor type 2 3
20223662 10.1016/j.bmcl.2010.02.072 ADMET 2
20223662 10.1016/j.bmcl.2010.02.072 Cytochrome P450 2C9 1
20223662 10.1016/j.bmcl.2010.02.072 D(2) dopamine receptor 1
20223662 10.1016/j.bmcl.2010.02.072 5-hydroxytryptamine receptor 7 1
20223662 10.1016/j.bmcl.2010.02.072 5-hydroxytryptamine receptor 6 1
20223662 10.1016/j.bmcl.2010.02.072 5-hydroxytryptamine receptor 2C 1
20223662 10.1016/j.bmcl.2010.02.072 5-hydroxytryptamine receptor 2A 1
20223662 10.1016/j.bmcl.2010.02.072 5-hydroxytryptamine receptor 1A 1
20223662 10.1016/j.bmcl.2010.02.072 Cytochrome P450 3A4 1
20223662 10.1016/j.bmcl.2010.02.072 Cytochrome P450 2D6 1
20223662 10.1016/j.bmcl.2010.02.072 Cytochrome P450 2C19 1
20223662 10.1016/j.bmcl.2010.02.072 D(3) dopamine receptor 1
20223662 10.1016/j.bmcl.2010.02.072 Cytochrome P450 1A2 1
20223662 10.1016/j.bmcl.2010.02.072 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20223662 10.1016/j.bmcl.2010.02.072 HUVEC 1
20223662 10.1016/j.bmcl.2010.02.072 HEK293 1
20223662 10.1016/j.bmcl.2010.02.072 HepG2 1
20223662 10.1016/j.bmcl.2010.02.072 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine