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Compound Detail

CHEMBL131243

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Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131243
Phase Preclinical
Structure Type MOL
InChI Key XMMOSVPLCMKONF-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
6.63
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36N2O2
MW 480.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.82

Activity Summary

Ki 12 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 Ki 7.62 6.5192 24.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 Ki = 23.99 nM 7.62 Binding affinity of compound (10 uM) towards H121F receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 28.84 nM 7.54 Binding displacement of [125I]MCP-1 (0.14 nM) was measured on CHO cell membranes... 12954060
C-C chemokine receptor type 2 Ki = 69.18 nM 7.16 Binding affinity of compound (10 uM) towards WT receptor variant (mutant C-C che... 12954060
C-C chemokine receptor type 2 Ki = 104.71 nM 6.98 Binding affinity of compound (10 uM) towards T290A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 151.36 nM 6.82 Binding affinity of compound (10 uM) towards Y49F receptor variant (mutant CCR2 ... 12954060
C-C chemokine receptor type 2 Ki = 229.09 nM 6.64 Binding affinity of compound (10 uM) towards Q288A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 302.0 nM 6.52 Binding affinity of compound (10 uM) towards H121A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 588.84 nM 6.23 Binding affinity of compound (10 uM) towards D284A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 758.58 nM 6.12 Binding affinity of compound (10 uM) towards T292A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 2041.74 nM 5.69 Binding affinity of compound (10 uM) towards E291Q receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 2570.4 nM 5.59 Binding affinity of compound (10 uM) towards Y1210A receptor variant (mutant CCR... 12954060
C-C chemokine receptor type 2 Ki = 4786.3 nM 5.32 Binding affinity of compound (10 uM) towards H121A/T292A receptor variant (doubl... 12954060

Literature References

PubMed DOI Target Context # Activities
12954060 10.1021/jm030862l C-C chemokine receptor type 2 14

Data from ChEMBL 36 via Core Engine