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Compound Detail

CHEMBL4174188

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O=C1C2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1CCOc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174188
Phase Preclinical
Structure Type MOL
InChI Key OZPZCETZTBBQBO-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
2.74
ALogP
6
HBA
0
HBD
82.6
PSA (Ų)
0.66
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 C22H21ClN4O5
MW 456.89
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.26

Activity Summary

IC50 5 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Palmitoleoyl-protein carboxylesterase NOTUM
CHEMBL3714531
 IC50 7.89 7.274 13.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 13.0 nM 7.89 Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells co... 29937983
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 13.0 nM 7.89 Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S... 36934521
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 89.0 nM 7.05 Inhibition of NOTUM in human SW620 cells conditioned medium assessed as preserva... 29937983
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 170.0 nM 6.77 Covalent inhibition of human Notum (S81-T451 residues) C330S mutant expressed in... 33124429
Palmitoleoyl-protein carboxylesterase NOTUM IC50 = 170.0 nM 6.77 Inhibition of human Notum using OPTS substrate by fluorescence based assay 33783220

Literature References

PubMed DOI Target Context # Activities
29937983 10.1021/acsmedchemlett.8b00191 Palmitoleoyl-protein carboxylesterase NOTUM 5
29937983 10.1021/acsmedchemlett.8b00191 Monoacylglycerol lipase ABHD6 2
29937983 10.1021/acsmedchemlett.8b00191 Palmitoyl-protein thioesterase 1 1
33124429 10.1021/acs.jmedchem.0c01391 Palmitoleoyl-protein carboxylesterase NOTUM 1
33783220 10.1021/acs.jmedchem.0c01974 Palmitoleoyl-protein carboxylesterase NOTUM 1
36934521 10.1016/j.ejmech.2023.115132 Palmitoleoyl-protein carboxylesterase NOTUM 1

Data from ChEMBL 36 via Core Engine