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Compound Detail

CHEMBL2012359

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CCCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012359
Phase Preclinical
Structure Type MOL
InChI Key PMFSJWVSOPDBDX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.55
ALogP
7
HBA
0
HBD
58.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO6
MW 385.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.06 4.06 87640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 87640.0 nM 4.06 Cytotoxicity against human K562/A02 cells expressing p-glycoprotein after 72 hrs... 22405646

Literature References

PubMed DOI Target Context # Activities
22405646 10.1016/j.ejmech.2012.02.034 K562 2
22405646 10.1016/j.ejmech.2012.02.034 NON-PROTEIN TARGET 1
22405646 10.1016/j.ejmech.2012.02.034 ADMET 1

Data from ChEMBL 36 via Core Engine