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Compound Detail

CHEMBL3797437

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Oc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797437
Phase Preclinical
Structure Type MOL
InChI Key AWQPMEGCCWPTRI-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.56
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18F3NO4
MW 381.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

IC50 5 meas. best 6.44
Ki 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 Ki 7.28 6.76 52.0 2
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 6.44 5.8775 360.0 4
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor Ki = 52.0 nM 7.28 Covalent inhibition of recombinant human MIF tautomerase activity expressed in E... 27156768
Macrophage migration inhibitory factor IC50 = 360.0 nM 6.44 Covalent inhibition of MIF (unknown origin) tautomerase activity using 4-hydroxy... 27156768
Replicase polyprotein 1ab IC50 = 540.0 nM 6.27 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Macrophage migration inhibitory factor IC50 = 570.0 nM 6.24 Covalent inhibition of human MIF tautomerase activity expressed in Escherichia c... 27156768
Macrophage migration inhibitory factor Ki = 570.0 nM 6.24 Inhibition of recombinant human MIF tautomerization expressed in Escherichia col... 29812929
Macrophage migration inhibitory factor IC50 = 2400.0 nM 5.62 Inhibition of recombinant human MIF tautomerization expressed in Escherichia col... 29812929
Macrophage migration inhibitory factor IC50 = 6120.0 nM 5.21 Inhibition of recombinant human full length MIF expressed in Escherichia coli BL... 29812929

Literature References

PubMed DOI Target Context # Activities
27156768 10.1016/j.bmcl.2016.04.074 Macrophage migration inhibitory factor 3
29812929 10.1021/acs.jmedchem.8b00589 Macrophage migration inhibitory factor 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27156768 10.1016/j.bmcl.2016.04.074 No relevant target 1
- 10.6019/CHEMBL4495564 Chymotrypsin 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine