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Compound Detail

CHEMBL344313

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CC(C)N(CC(O)COc1ccc(OCc2ccccc2)cc1C(=O)CCc1ccccc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344313
Phase Preclinical
Structure Type MOL
InChI Key UTJYXDBWBWOMTF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

489.7
MW (Da)
5.94
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H39NO4
MW 489.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM/VCR-1000
CHEMBL614540
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM/VCR-1000 IC50 = 80.0 nM 7.1 In vitro multi drug resistance (MDR) reversal inhibitory activity against CCRF-C... 14584949

Literature References

PubMed DOI Target Context # Activities
14584949 10.1021/jm030876r No relevant target 2
14584949 10.1021/jm030876r CCRF-CEM/VCR-1000 1

Data from ChEMBL 36 via Core Engine