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Compound Detail

CHEMBL4637220

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O=C(O)[C@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637220
Phase Preclinical
Structure Type MOL
InChI Key XTYYFZCQCKEYKG-ZETCQYMHSA-N
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

293.7
MW (Da)
3.27
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11ClF3NO2
MW 293.67
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3714531
 IC50 6.96 6.96 110.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 2.5 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 110.0 nM 6.96 Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in H... 32787107
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 110.0 nM 6.96 Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S ... 33124429
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 110.0 nM 6.96 Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in H... 34928151

Literature References

PubMed DOI Target Context # Activities
32787107 10.1021/acs.jmedchem.0c00660 ADMET 4
32787107 10.1021/acs.jmedchem.0c00660 No relevant target 2
32787107 10.1021/acs.jmedchem.0c00660 Palmitoleoyl-protein carboxylesterase NOTUM 1
33124429 10.1021/acs.jmedchem.0c01391 Palmitoleoyl-protein carboxylesterase NOTUM 1
34928151 10.1021/acs.jmedchem.1c01803 Palmitoleoyl-protein carboxylesterase NOTUM 1

Data from ChEMBL 36 via Core Engine