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Compound Detail

CHEMBL4648762

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COc1ccc([C@H](Nc2cc(F)cc3[nH]c(=O)ccc23)[C@](O)(CO)C(F)(F)F)c(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648762
Phase Preclinical
Structure Type MOL
InChI Key IVZSOCZLFLAJEQ-RBUKOAKNSA-N
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

478.8
MW (Da)
3.91
ALogP
5
HBA
4
HBD
94.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClF5N2O4
MW 478.80
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.54

Activity Summary

EC50 1 meas. best 9.0
IC50 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 9.2 9.2 0.6 1
Unchecked
CHEMBL612545
 EC50 9.0 9.0 1.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 113.33 mL.min-1.kg-1 Rattus norvegicus
CL 100.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 2.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 0.631 nM 9.2 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 32631518
Unchecked EC50 = 1.0 nM 9.0 Inhibition of collagenase (unknown origin) transfected in human HeLa cells by lu... 32631518

Literature References

PubMed DOI Target Context # Activities
32631518 10.1016/j.bmcl.2020.127298 ADMET 4
32631518 10.1016/j.bmcl.2020.127298 Unchecked 2
32631518 10.1016/j.bmcl.2020.127298 THP-1 2
32631518 10.1016/j.bmcl.2020.127298 No relevant target 1

Data from ChEMBL 36 via Core Engine