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Compound Detail

CHEMBL3633923

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O=[P@]1(c2ccccc2)C=C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3633923
Phase Preclinical
Structure Type MOL
InChI Key QYDDCXUJJVGCAB-OJYMKHDISA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
6.85
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31O5P
MW 526.57
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness 0.15

Activity Summary

IC50 6 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 9.28 9.28 0.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.36 7.895 4.4 2
DU-145
CHEMBL613508
 IC50 6.94 6.94 116.0 1
MDA-MB-231
CHEMBL400
 IC50 6.54 6.54 286.0 1
Caco-2
CHEMBL614058
 IC50 4.55 4.55 28400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 0.52 nM 9.28 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by MTT as... 26433617
NON-PROTEIN TARGET IC50 = 4.4 nM 8.36 Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET IC50 = 37.5 nM 7.43 Antiproliferative activity against human HuH7 cells after 72 hrs by MTT assay 26433617
DU-145 IC50 = 116.0 nM 6.94 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 26433617
MDA-MB-231 IC50 = 286.0 nM 6.54 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 26433617
Caco-2 IC50 = 28400.0 nM 4.55 Antiproliferative activity against human Caco2 cells after 72 hrs by MTT assay 26433617

Literature References

PubMed DOI Target Context # Activities
26433617 10.1016/j.ejmech.2015.09.027 NON-PROTEIN TARGET 2
26433617 10.1016/j.ejmech.2015.09.027 MDA-MB-231 1
26433617 10.1016/j.ejmech.2015.09.027 MDA-MB-435 1
26433617 10.1016/j.ejmech.2015.09.027 Caco-2 1
26433617 10.1016/j.ejmech.2015.09.027 DU-145 1

Data from ChEMBL 36 via Core Engine