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Compound Detail

CHEMBL557015

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CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557015
Phase Preclinical
Structure Type MOL
InChI Key SYIKSULLXOWBFG-UHFFFAOYSA-N
Parent Compound CHEMBL1196455
Active Moiety CHEMBL1196455
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.13
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H42ClN3O3
MW 492.10
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.30

Activity Summary

IC50 4 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 8.35 7.2775 4.5 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1383 hr 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 = 4.5 nM 8.35 Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5 16821774
C-C chemokine receptor type 5 IC50 = 120.0 nM 6.92 Antagonist activity against human recombinant CCR5 expressed in CHO cells assess... 16821774
C-C chemokine receptor type 5 IC50 = 120.0 nM 6.92 Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed a... 20005712
C-C chemokine receptor type 5 IC50 = 120.0 nM 6.92 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-X-C chemokine receptor type 4 2
16821774 10.1021/jm060051s C-C chemokine receptor type 2 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