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Compound Detail

CHEMBL3109443

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CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109443
Phase Preclinical
Structure Type MOL
InChI Key DJVADJFNDQYSQR-LEWJYISDSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
2.20
ALogP
10
HBA
2
HBD
145.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H18O10
MW 430.37
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.77

Activity Summary

IC50 1 meas. best 6.05
Ki 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arginase
CHEMBL3108635
 IC50 6.05 6.05 900.0 1
Arginase
CHEMBL3108635
 Ki 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arginase IC50 = 900.0 nM 6.05 Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherich... 24521209
Arginase Ki = 900.0 nM 6.05 Noncompetitive inhibition of Leishmania amazonensis recombinant arginase express... 24521209

Literature References

PubMed DOI Target Context # Activities
24521209 10.1021/np400717m Arginase 2

Data from ChEMBL 36 via Core Engine