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Compound Detail

CHEMBL147643

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COC(CCc1ccccc1)c1ccccc1OCC(O)CNCCC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147643
Phase Preclinical
Structure Type MOL
InChI Key DCAZAGGSPNTUCU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

509.7
MW (Da)
6.56
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H39NO3
MW 509.69
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM/VCR-1000
CHEMBL614540
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM/VCR-1000 IC50 = 750.0 nM 6.12 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