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Compound Detail

CHEMBL3774760

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O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774760
Phase Preclinical
Structure Type MOL
InChI Key LJYRIWUQISYYHA-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
3.40
ALogP
5
HBA
1
HBD
63.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9ClN2O2S2
MW 300.79
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.23

Activity Summary

EC50 5 meas. best 7.68
IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3714531
 IC50 9.0 8.97 1.0 4
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3714531
 EC50 7.68 7.455 21.0 4
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3758064
 EC50 7.26 7.26 55.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 461111.07 ng.hr.mL-1 Mus musculus
CL 0.49 mL.min-1.kg-1 Mus musculus
Cmax 129000.0 nM Mus musculus
F 65.0 % Mus musculus
Fu 0.001 - Mus musculus
T1/2 8.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 1.0 nM 9.0 Inhibition of human Notum using OPTS substrate by fluorescence based assay 33783220
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 1.1 nM 8.96 Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant tran... 31862412
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 1.1 nM 8.96 Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S ... 33124429
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 1.1 nM 8.96 Inhibition of C-terminal His-tagged Notum (Ser81-Thr451 Cys330Ser) (unknown orig... 34939789
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 21.0 nM 7.68 Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 ... 26897593
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 23.0 nM 7.64 Inhibition of C-terminal His-tagged Notum (Ser81-Thr451 Cys330Ser) (unknown orig... 34939789
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 23.0 nM 7.64 Inhibition of C-terminal His-V5 tagged human Notum expressed in human HEK293F ce... 33783220
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 55.0 nM 7.26 Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 ... 26897593
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 138.0 nM 6.86 Inhibition of NOTUM in human HEK293S cells harbouring TCF/LEF luciferase reporte... 31534655

Literature References

PubMed DOI Target Context # Activities
26897593 10.1016/j.bmcl.2016.02.021 Mus musculus 8
33783220 10.1021/acs.jmedchem.0c01974 ADMET 3
26897593 10.1016/j.bmcl.2016.02.021 Palmitoleoyl-protein carboxylesterase NOTUM 2
31534655 10.1039/C9MD00096H Palmitoleoyl-protein carboxylesterase NOTUM 2
31862412 10.1016/j.bmcl.2019.126751 Palmitoleoyl-protein carboxylesterase NOTUM 2
34939789 10.1021/acs.jmedchem.1c01735 Palmitoleoyl-protein carboxylesterase NOTUM 2
33783220 10.1021/acs.jmedchem.0c01974 Palmitoleoyl-protein carboxylesterase NOTUM 2
31862412 10.1016/j.bmcl.2019.126751 ADMET 1
33124429 10.1021/acs.jmedchem.0c01391 Palmitoleoyl-protein carboxylesterase NOTUM 1

Data from ChEMBL 36 via Core Engine