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Compound Detail

CHEMBL323668

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COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1C(NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323668
Phase Preclinical
Structure Type MOL
InChI Key PRGILOMAMBLWNG-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.57
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.84
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 C21H23NO6
MW 385.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.97

Activity Summary

EC50 1 meas. best 6.9
IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.92 6.92 120.9 1
BJ
CHEMBL614358
 EC50 6.9 6.9 126.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 120.86 nM 6.92 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 126.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
1956052 10.1021/jm00115a026 Tubulin 4
1956052 10.1021/jm00115a026 J774 2
1956052 10.1021/jm00115a026 P388 2
1956052 10.1021/jm00115a026 J774.2 1
1956052 10.1021/jm00115a026 ADMET 1
1956052 10.1021/jm00115a026 No relevant target 1

Data from ChEMBL 36 via Core Engine