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Compound Detail

CHEMBL126657

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COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126657
Phase Preclinical
Structure Type MOL
InChI Key KCTNGNPVURILGU-KRXBUXKQSA-N
5
Targets
6
Activities
2
Assay Types
3
PK Parameters
18
Publications
0
Known Names

Molecular Properties

288.7
MW (Da)
3.95
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClO3
MW 288.73
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.08

Activity Summary

IC50 4 meas. best 5.05
Ki 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 Ki 7.28 7.28 53.0 1
Stromal cell-derived factor 1
CHEMBL3286074
 Ki 7.28 7.28 53.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 5.05 5.05 8900.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.05 5.05 8900.0 2
Unchecked
CHEMBL612545
 IC50 4.39 4.39 41000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.0 hr Mus musculus
T1/2 10.0 hr Mus musculus
T1/2 10.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 Ki = 53.0 nM 7.28 Inhibition of EGFP-tagged human CXCR4 expressed in HEK293 cells assessed as inhi... 24900366
Stromal cell-derived factor 1 Ki = 53.0 nM 7.28 Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhib... 30106292
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 8900.0 nM 5.05 In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined 8254620
Cyclooxygenase IC50 = 8900.0 nM 5.05 Inhibition of cyclooxygenase in rat RBL1 cells -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 8900.0 nM 5.05 Inhibition of 5-lipoxygenase in rat RBL1 cells -
Unchecked IC50 = 41000.0 nM 4.39 Inhibition of Prostaglandin G/H synthase activity in sheep seminal vesicle was d... 8254620

Literature References

PubMed DOI Target Context # Activities
30106292 10.1021/acs.jmedchem.8b00657 Mus musculus 17
18280009 10.1016/j.ejmech.2007.12.027 Ogataea angusta 17
18280009 10.1016/j.ejmech.2007.12.027 Saccharomyces cerevisiae 13
30106292 10.1021/acs.jmedchem.8b00657 No relevant target 7
24900366 10.1021/ml200017d Mus musculus 5
17007965 10.1016/j.ejmech.2006.08.012 Candida albicans 3
18280009 10.1016/j.ejmech.2007.12.027 Kluyveromyces lactis 3
24900366 10.1021/ml200017d C-X-C chemokine receptor type 4 2
24900366 10.1021/ml200017d No relevant target 2
18584918 10.1016/j.ejmech.2008.05.010 Staphylococcus aureus 2
8254620 10.1021/jm00076a019 Polyunsaturated fatty acid 5-lipoxygenase 1
24900366 10.1021/ml200017d Lung 1
24900366 10.1021/ml200017d Serum 1
18584918 10.1016/j.ejmech.2008.05.010 Escherichia coli 1
- 10.1007/s00044-013-0745-7 Cyclooxygenase 1
- 10.1007/s00044-013-0745-7 Polyunsaturated fatty acid 5-lipoxygenase 1
30106292 10.1021/acs.jmedchem.8b00657 Stromal cell-derived factor 1 1
8254620 10.1021/jm00076a019 Unchecked 1

Data from ChEMBL 36 via Core Engine