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Compound Detail

CHEMBL1093802

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O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3F)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093802
Phase Preclinical
Structure Type MOL
InChI Key RMNQHMQKUFGTQZ-OAQYLSRUSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
2.22
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.49
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 C27H31F4N5O3
MW 549.57
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -2.01

Activity Summary

IC50 4 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 8.59 7.16 2.6 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 5.44 5.44 3600.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 2.6 nM 8.59 Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed a... 20223662
C-C chemokine receptor type 2 IC50 = 1880.0 nM 5.73 Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA ce... 20223662
5-hydroxytryptamine receptor 6 IC50 = 3600.0 nM 5.44 Inhibition of 5HT6 (receptor) 20223662
D(4) dopamine receptor IC50 = 3800.0 nM 5.42 Inhibition of dopamine D4 (receptor) 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 1A2 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 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 Cytochrome P450 2C9 1
20223662 10.1016/j.bmcl.2010.02.072 D(3) dopamine receptor 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 D(4) dopamine receptor 1
20223662 10.1016/j.bmcl.2010.02.072 5-hydroxytryptamine receptor 6 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

Data from ChEMBL 36 via Core Engine