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Compound Detail

CHEMBL134074

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Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134074
Phase Preclinical
Structure Type MOL
InChI Key ODNICNWASXKNNQ-UHFFFAOYSA-N
1
Targets
12
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.05
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.64
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 C25H27N3O3
MW 417.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

Ki 10 meas. best 7.23
IC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 Ki 7.23 6.353 58.9 10
C-C chemokine receptor type 2
CHEMBL4015
 IC50 7.05 7.025 89.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 79.43 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 Ki = 58.88 nM 7.23 Binding affinity of compound (10 uM) towards Y49F receptor variant (mutant CCR2 ... 12954060
C-C chemokine receptor type 2 IC50 = 89.0 nM 7.05 Inhibitory activity against C-C chemokine receptor type 2 (antagonist activity) 12954060
C-C chemokine receptor type 2 IC50 = 100.0 nM 7.0 Inhibition of wild type CCR2 mutant (unknown origin) 28165741
C-C chemokine receptor type 2 Ki = 173.78 nM 6.76 Binding affinity of compound (10 uM) towards Q288A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 199.53 nM 6.7 Binding affinity to CCR2 (unknown origin) assessed as inhibition constant 28165741
C-C chemokine receptor type 2 Ki = 208.93 nM 6.68 Binding displacement of [125I]MCP-1 (0.14 nM) was measured on CHO cell membranes... 12954060
C-C chemokine receptor type 2 Ki = 218.78 nM 6.66 Binding affinity of compound (10 uM) towards WT receptor variant (mutant C-C che... 12954060
C-C chemokine receptor type 2 Ki = 446.68 nM 6.35 Binding affinity of compound (10 uM) towards H121F receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 524.81 nM 6.28 Binding affinity of compound (10 uM) towards T290A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 851.14 nM 6.07 Binding affinity of compound (10 uM) towards D284A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 2511.89 nM 5.6 Binding affinity of compound (10 uM) towards H121A receptor variant (mutant CCR2... 12954060
C-C chemokine receptor type 2 Ki = 6309.57 nM 5.2 Binding affinity of compound (10 uM) towards T292A receptor variant (mutant CCR2... 12954060

Literature References

PubMed DOI Target Context # Activities
12954060 10.1021/jm030862l C-C chemokine receptor type 2 14
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
28165741 10.1021/acs.jmedchem.6b01309 C-C chemokine receptor type 2 2
- 10.6019/CHEMBL3301361 ADMET 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine