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Compound Detail

CHEMBL33227

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COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33227
Phase Preclinical
Structure Type MOL
InChI Key VMFGCGRAIBLAFY-IBGZPJMESA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.26
ALogP
5
HBA
1
HBD
98.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O5
MW 378.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.84

Activity Summary

IC50 11 meas. best 8.3
EC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 8.3 7.799 5.0 10
Homo sapiens
CHEMBL372
 IC50 7.42 7.42 38.0 1
C-C chemokine receptor type 3
CHEMBL3473
 EC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 5.0 nM 8.3 Binding affinity was determined towards C-C chemokine receptor type 3 using [125... 14505678
C-C chemokine receptor type 3 IC50 = 5.0 nM 8.3 Antagonist activity against C-C chemokine receptor type 3 11378374
C-C chemokine receptor type 3 IC50 = 5.0 nM 8.3 Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using... 11378373
C-C chemokine receptor type 3 IC50 = 7.0 nM 8.15 Agonistic activity against C-C chemokine receptor type 3 by displacing [125I]-MC... 11378373
C-C chemokine receptor type 3 IC50 = 20.0 nM 7.7 Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin-2... 11378373
C-C chemokine receptor type 3 IC50 = 25.0 nM 7.6 Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin r... 11378373
C-C chemokine receptor type 3 IC50 = 32.0 nM 7.5 Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin r... 11378373
C-C chemokine receptor type 3 IC50 = 35.0 nM 7.46 Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin-2... 11378373
Homo sapiens IC50 = 38.0 nM 7.42 Ability to block the eotaxin induced intracellular calcium mobilization in prima... 11378374
C-C chemokine receptor type 3 IC50 = 38.0 nM 7.42 Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin r... 11378373
C-C chemokine receptor type 3 IC50 = 55.0 nM 7.26 Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin r... 11378373
C-C chemokine receptor type 3 EC50 = 780.0 nM 6.11 Antagonist activity at human EGFP-fused CCR3 expressed in mouse L1.2 cells asses... 27419473

Literature References

PubMed DOI Target Context # Activities
11378373 10.1016/s0960-894x(01)00248-7 C-C chemokine receptor type 3 9
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
14505678 10.1016/s0960-894x(03)00748-0 C-C chemokine receptor type 3 1
11378374 10.1016/s0960-894x(01)00249-9 C-C chemokine receptor type 3 1
11378374 10.1016/s0960-894x(01)00249-9 Homo sapiens 1
- 10.6019/CHEMBL3301361 No relevant target 1
27419473 10.1021/acs.jnatprod.6b00262 C-C chemokine receptor type 3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine