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Compound Detail

CHEMBL3903683

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CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3903683
Phase Preclinical
Structure Type MOL
InChI Key PSKUPWXOVUAUJD-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
3.73
ALogP
4
HBA
3
HBD
77.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O3S
MW 425.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.73

Activity Summary

IC50 5 meas. best 6.79
EC50 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 EC50 7.75 7.645 17.7 2
Beta-glucuronidase
CHEMBL3217380
 EC50 7.75 7.75 18.0 1
Beta-glucuronidase
CHEMBL4523185
 IC50 6.79 6.79 164.0 1
Beta-glucuronidase
CHEMBL2728
 IC50 6.56 6.5533 277.3 3
Unchecked
CHEMBL612545
 IC50 6.07 6.07 846.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 21.0 % Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase EC50 = 17.7 nM 7.75 Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to... -
Beta-glucuronidase EC50 = 18.0 nM 7.75 Inhibition of Escherichia coli beta-glucuronidase using p-nitrophenyl-beta-D-glu... 31835168
Beta-glucuronidase EC50 = 29.0 nM 7.54 Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed ... -
Beta-glucuronidase IC50 = 164.0 nM 6.79 In-vivo inhibition of beta-glucuronidase in BALB/CJ mouse at 10 ug administered ... 31835168
Beta-glucuronidase IC50 = 277.3 nM 6.56 Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed ... -
Beta-glucuronidase IC50 = 282.5 nM 6.55 Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to... -
Beta-glucuronidase IC50 = 280.0 nM 6.55 Inhibition of beta-glucuronidase (unknown origin) 31835168
Unchecked IC50 = 846.0 nM 6.07 Inhibition of N-terminal His-tagged Escherichia coli beta-glucuronidase expresse... 29120626

Literature References

PubMed DOI Target Context # Activities
31835168 10.1016/j.ejmech.2019.111921 Beta-glucuronidase 4
29120626 10.1021/acs.jmedchem.7b00963 Unchecked 2
31835168 10.1016/j.ejmech.2019.111921 ADMET 2
29120626 10.1021/acs.jmedchem.7b00963 Beta-glucuronidase 1

Data from ChEMBL 36 via Core Engine