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Compound Detail

CHEMBL108569

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Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Oc3ccc(Br)cc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108569
Phase Preclinical
Structure Type MOL
InChI Key URLJOVIBMPWIOI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.5
MW (Da)
5.60
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33BrN2O2
MW 485.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

Ki 3 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 Ki 7.54 7.54 29.0 2
C-C chemokine receptor type 5
CHEMBL3676
 Ki 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 Ki = 29.0 nM 7.54 Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 ... 12086500
C-C chemokine receptor type 5 Ki = 29.0 nM 7.54 Inhibition of RANTES binding to C-C chemokine receptor type 5 11585437
C-C chemokine receptor type 5 Ki = 29.0 nM 7.54 Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) 14521412

Literature References

PubMed DOI Target Context # Activities
12086500 10.1021/jm0200815 C-C chemokine receptor type 5 1
11585437 10.1021/jm015526o C-C chemokine receptor type 5 1
14521412 10.1021/jm030265z C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine