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Compound Detail

CHEMBL34166

BERLEX COMPOUND
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N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34166
Name BERLEX COMPOUND
Phase Preclinical
Structure Type MOL
InChI Key MEEJEEVTIVAOJP-UHFFFAOYSA-N
5
Targets
19
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

445.0
MW (Da)
5.91
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29ClN2O
MW 445.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

EC50 11 meas. best 6.1
IC50 7 meas. best 7.32
Ki 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 7.32 6.3733 48.0 3
C-C chemokine receptor type 1
CHEMBL2413
 Ki 7.28 7.28 52.0 1
Unchecked
CHEMBL612545
 EC50 6.1 5.44 794.3 8
G-protein coupled receptor homolog US28
CHEMBL4259
 EC50 5.5 5.3967 3200.0 3
Unchecked
CHEMBL612545
 IC50 5.31 5.31 4900.0 1
C-C chemokine receptor type 1
CHEMBL3872
 IC50 5.3 5.3 5000.0 1
C-C chemokine receptor type 3
CHEMBL3473
 IC50 5.05 5.05 9000.0 1
G-protein coupled receptor homolog US28
CHEMBL4259
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 48.0 nM 7.32 Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors. 11311066
C-C chemokine receptor type 1 Ki = 52.0 nM 7.28 Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine rece... 10579830
C-C chemokine receptor type 1 IC50 = 630.0 nM 6.2 Inhibitory activity against human Chemokine receptor type 1 expressed in chinese... 12166951
Unchecked EC50 = 794.33 nM 6.1 Modulation of basal activity of HCMV US28 delta300 mutant expressed in tetracycl... 29886326
Unchecked EC50 = 860.0 nM 6.07 Modulation of basal activity of HCMV US28 delta300 mutant expressed in tetracycl... 29886326
C-C chemokine receptor type 1 IC50 = 2500.0 nM 5.6 Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 c... 10579830
G-protein coupled receptor homolog US28 EC50 = 3200.0 nM 5.5 Effective concentration against US28-mediated inositol phosphate production in C... 16190772
Unchecked EC50 = 3500.0 nM 5.46 Inverse agonist activity at HCMV US28 expressed in African green monkey COS7 cel... 29886326
G-protein coupled receptor homolog US28 EC50 = 4500.0 nM 5.35 Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US... 25052428
Unchecked EC50 = 4500.0 nM 5.35 Inverse agonist activity at HCMV TB40/E US28 expressed in human HEK cells assess... 21784633
Unchecked EC50 = 4570.88 nM 5.34 Inverse agonist activity at HCMV TB40/E US28 expressed in human HEK cells assess... 21784633
G-protein coupled receptor homolog US28 EC50 = 4570.88 nM 5.34 Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US... 25052428
Unchecked IC50 = 4900.0 nM 5.31 Displacement of [125I]CCL5 from HCMV US28 receptor 20031418
C-C chemokine receptor type 1 IC50 = 5000.0 nM 5.3 Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors. 11311066
Unchecked EC50 = 6300.0 nM 5.2 Activity at HCMV US28 receptor assessed as receptor-mediated inositol phosphate ... 20031418
C-C chemokine receptor type 3 IC50 = 9000.0 nM 5.05 Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) e... 12166951
G-protein coupled receptor homolog US28 IC50 = 9300.0 nM 5.03 Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cell... 16190772
Unchecked EC50 = 10000.0 nM 5.0 Modulation of basal activity of HCMV US28 expressed in tetracyclin-induced HEK29... 29886326
Unchecked EC50 = 10015.0 nM 5.0 Modulation of basal activity of HCMV US28 expressed in tetracyclin-induced HEK29... 29886326

Literature References

PubMed DOI Target Context # Activities
29886326 10.1016/j.ejmech.2018.05.053 Unchecked 10
21784633 10.1016/j.bmcl.2011.06.120 Unchecked 3
25052428 10.1016/j.bmcl.2014.06.082 G-protein coupled receptor homolog US28 3
25052428 10.1016/j.bmcl.2014.06.082 G protein-coupled receptor 3
10579830 10.1021/jm990316l C-C chemokine receptor type 1 2
11311066 10.1021/jm0004244 C-C chemokine receptor type 1 2
16190772 10.1021/jm050418d G-protein coupled receptor homolog US28 2
20031418 10.1016/j.bmc.2009.11.060 Unchecked 2
12166951 10.1021/jm0201767 C-C chemokine receptor type 1 1
12166951 10.1021/jm0201767 C-C chemokine receptor type 3 1
21784633 10.1016/j.bmcl.2011.06.120 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine