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Compound Detail

CHEMBL3774528

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Cc1sc2ncnc(SCC(=O)O)c2c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774528
Phase Preclinical
Structure Type MOL
InChI Key XEVLMTSZUBIPOS-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

274.8
MW (Da)
2.83
ALogP
5
HBA
1
HBD
63.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7ClN2O2S2
MW 274.75
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.93

Activity Summary

EC50 3 meas. best 6.97
IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3714531
 IC50 8.7 8.61 2.0 2
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3714531
 EC50 6.97 6.885 107.0 2
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3758064
 EC50 6.39 6.39 409.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 141496.25 ng.hr.mL-1 Mus musculus
CL 1.22 mL.min-1.kg-1 Mus musculus
Cmax 157000.0 nM Mus musculus
F 95.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 2.0 nM 8.7 Inhibition of human Notum using OPTS substrate by fluorescence based assay 33783220
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 3.0 nM 8.52 Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant tran... 31862412
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 107.0 nM 6.97 Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 ... 26897593
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 157.0 nM 6.8 Inhibition of C-terminal His-V5 tagged human Notum expressed in human HEK293F ce... 33783220
Palmitoleoyl-protein carboxylesterase NOTUM EC50 = 409.0 nM 6.39 Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 ... 26897593

Literature References

PubMed DOI Target Context # Activities
26897593 10.1016/j.bmcl.2016.02.021 Mus musculus 5
26897593 10.1016/j.bmcl.2016.02.021 Palmitoleoyl-protein carboxylesterase NOTUM 2
33783220 10.1021/acs.jmedchem.0c01974 Palmitoleoyl-protein carboxylesterase NOTUM 2
31862412 10.1016/j.bmcl.2019.126751 Palmitoleoyl-protein carboxylesterase NOTUM 1

Data from ChEMBL 36 via Core Engine