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

CHEMBL557199

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
CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccccc1)CC2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557199
Phase Preclinical
Structure Type MOL
InChI Key RXHXXXJOMBRUHW-UHFFFAOYSA-N
Parent Compound CHEMBL1196504
Active Moiety CHEMBL1196504
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

385.6
MW (Da)
3.19
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.78
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 C23H36ClN3O2
MW 422.01
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.24

Activity Summary

IC50 4 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 6.25 6.1 560.0 4

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 IC50 = 560.0 nM 6.25 Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5 16821774
C-C chemokine receptor type 5 IC50 = 900.0 nM 6.05 Antagonist activity against human recombinant CCR5 expressed in CHO cells assess... 16821774
C-C chemokine receptor type 5 IC50 = 900.0 nM 6.05 Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed a... 20005712
C-C chemokine receptor type 5 IC50 = 900.0 nM 6.05 Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as in... 20542438

Literature References

PubMed DOI Target Context # Activities
16821774 10.1021/jm060051s C-C chemokine receptor type 2 3
16821774 10.1021/jm060051s C-X-C chemokine receptor type 4 2
16821774 10.1021/jm060051s C-C chemokine receptor type 5 2
16821774 10.1021/jm060051s Human immunodeficiency virus 1 1
20005712 10.1016/j.bmcl.2009.11.018 C-C chemokine receptor type 5 1
20542438 10.1016/j.bmc.2010.05.057 C-C chemokine receptor type 5 1
20542438 10.1016/j.bmc.2010.05.057 Liver microsomes 1

Data from ChEMBL 36 via Core Engine