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Compound Detail

CHEMBL3939102

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OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/Cc3ccc(Cl)c(Cl)c3)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939102
Phase Preclinical
Structure Type MOL
InChI Key MBGMEUGFUBOTTR-LWPKIYLGSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
1.36
ALogP
5
HBA
3
HBD
76.3
PSA (Ų)
0.76
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 C14H16Cl2N2O3S
MW 363.27
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 6.64
Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 110.0 nM 6.96 Competitive inhibition of Penicillium decumbens alpha-L-rhamnosidase using p-nit... 27789075
Unchecked IC50 = 230.0 nM 6.64 Inhibition of Penicillium decumbens alpha-L-rhamnosidase using p-nitrophenyl-gly... 27789075

Literature References

PubMed DOI Target Context # Activities
27789075 10.1016/j.bmc.2016.10.015 Unchecked 3

Data from ChEMBL 36 via Core Engine