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Compound Detail

CHEMBL147839

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O=C(CCc1ccccc1)c1cc(O)ccc1OCC(O)CN1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147839
Phase Preclinical
Structure Type MOL
InChI Key PSWWQPWWEQLNIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.77
ALogP
6
HBA
2
HBD
73.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N2O4
MW 474.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM/VCR-1000
CHEMBL614540
 IC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM/VCR-1000 IC50 = 530.0 nM 6.28 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