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Compound Detail

CHEMBL518688

ANNULIN C
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CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)OC1(OC)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518688
Name ANNULIN C
Phase Preclinical
Structure Type MOL
InChI Key DSYKJFFQHNSURC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.26
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O7
MW 374.39
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.82

Activity Summary

Ki 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Ki 6.85 6.85 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 Ki = 140.0 nM 6.85 Inhibition of human recombinant indoleamine 2,3-dioxygenase 18393489
Indoleamine 2,3-dioxygenase 1 Ki = 140.0 nM 6.85 Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by... 17067170

Literature References

PubMed DOI Target Context # Activities
18393489 10.1021/jm800143h Indoleamine 2,3-dioxygenase 1 1
17067170 10.1021/np060111x Indoleamine 2,3-dioxygenase 1 1

Data from ChEMBL 36 via Core Engine