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Compound Detail

CHEMBL4638643

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COC[C@@](O)([C@@H](Nc1cc(F)cc2[nH]c(=O)ccc12)c1ccc(OC)c(F)c1Cl)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638643
Phase Preclinical
Structure Type MOL
InChI Key GVVXAENDJXFVQE-VQTJNVASSA-N
3
Targets
7
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

492.8
MW (Da)
4.56
ALogP
5
HBA
3
HBD
83.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClF5N2O4
MW 492.83
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.64

Activity Summary

IC50 6 meas. best 9.4
EC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 9.4 9.4 0.4 1
PBMC
CHEMBL613107
 IC50 9.38 9.15 0.4 5
Unchecked
CHEMBL612545
 EC50 9.1 9.1 0.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.67 mL.min-1.kg-1 Homo sapiens
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
CL 21.67 mL.min-1.kg-1 Canis lupus familiaris
CL 50.0 mL.min-1.kg-1 Rattus norvegicus
CL 60.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
T1/2 1.9 hr Rattus norvegicus
T1/2 1.3 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 0.3981 nM 9.4 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 32631518
PBMC IC50 = 0.42 nM 9.38 Inhibition of PHA-induced IL4 release in human PBMC cells 32631518
PBMC IC50 = 0.7 nM 9.15 Inhibition of PHA-induced IFNgamma release in human PBMC cells 32631518
PBMC IC50 = 0.75 nM 9.12 Inhibition of LPS-induced IL12p40 release in human PBMC cells 32631518
Unchecked EC50 = 0.7943 nM 9.1 Inhibition of collagenase (unknown origin) transfected in human HeLa cells by lu... 32631518
PBMC IC50 = 0.88 nM 9.06 Inhibition of PHA-induced IL2 release in human PBMC cells 32631518
PBMC IC50 = 0.92 nM 9.04 Inhibition of LPS-induced TNFalpha release in human PBMC cells 32631518

Literature References

PubMed DOI Target Context # Activities
32631518 10.1016/j.bmcl.2020.127298 ADMET 22
32631518 10.1016/j.bmcl.2020.127298 PBMC 10
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