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Compound Detail

CHEMBL539854

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CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539854
Phase Preclinical
Structure Type MOL
InChI Key GDYQIHVIAMOQAD-BQAIUKQQSA-N
Parent Compound CHEMBL1189988
Active Moiety CHEMBL1189988
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
3.59
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34ClN3O2
MW 456.03
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 IC50 = 3200.0 nM 5.5 Antagonist activity against human recombinant CCR5 expressed in CHO cells assess... 16821774

Literature References

PubMed DOI Target Context # Activities
16821774 10.1021/jm060051s C-C chemokine receptor type 2 2
16821774 10.1021/jm060051s Human immunodeficiency virus 1 1
16821774 10.1021/jm060051s C-X-C chemokine receptor type 4 1
16821774 10.1021/jm060051s C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine