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Compound Detail

CHEMBL4649732

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COc1ccc([C@H](Nc2cccc3nc(C)ccc23)[C@](O)(CSC)C(F)(F)F)c(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649732
Phase Preclinical
Structure Type MOL
InChI Key JCQUNRGRMGFCHK-LEWJYISDSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

488.9
MW (Da)
6.15
ALogP
5
HBA
2
HBD
54.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClF4N2O2S
MW 488.93
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.85

Activity Summary

EC50 1 meas. best 9.6
IC50 1 meas. best 9.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 9.9 9.9 0.1 1
Unchecked
CHEMBL612545
 EC50 9.6 9.6 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 0.1259 nM 9.9 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 32631518
Unchecked EC50 = 0.2512 nM 9.6 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 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