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Compound Detail

CHEMBL3633921

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

Basic Information

ChEMBL ID CHEMBL3633921
Phase Preclinical
Structure Type MOL
InChI Key ZPSZTAGDELOFFG-DHNIRKAVSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

607.5
MW (Da)
7.10
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.13
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 C32H32BrO5P
MW 607.48
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness 0.12

Activity Summary

Ki 8 meas. best 7.7
IC50 6 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 9.46 9.46 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.42 8.11 3.8 2
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 7.7 7.505 20.0 4
MDA-MB-435
CHEMBL614697
 Ki 7.55 7.39 28.0 4
DU-145
CHEMBL613508
 IC50 7.06 7.06 86.5 1
MDA-MB-231
CHEMBL400
 IC50 6.37 6.37 432.0 1
Caco-2
CHEMBL614058
 IC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 0.35 nM 9.46 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by MTT as... 26433617
NON-PROTEIN TARGET IC50 = 3.8 nM 8.42 Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET IC50 = 15.8 nM 7.8 Antiproliferative activity against human HuH7 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET Ki = 20.0 nM 7.7 Antimigratory activity in mouse B16F10 cells after 24 hrs by laminin-coated boyd... 26433617
MDA-MB-435 Ki = 28.0 nM 7.55 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by fibronectin-coa... 26433617
NON-PROTEIN TARGET Ki = 30.0 nM 7.52 Antimigratory activity in mouse B16F10 cells after 24 hrs by fibronectin-coated ... 26433617
MDA-MB-435 Ki = 30.0 nM 7.52 Antiinvasive activity in human MDA-MB-435 cells after 24 hrs by matrigel assay i... 26433617
NON-PROTEIN TARGET Ki = 32.0 nM 7.5 Antiinvasive activity in mouse B16F10 cells after 24 hrs by matrigel assay in pr... 26433617
MDA-MB-435 Ki = 42.0 nM 7.38 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by laminin-coated ... 26433617
NON-PROTEIN TARGET Ki = 50.0 nM 7.3 Antimigratory activity in mouse B16F10 cells after 24 hrs by vitronectin-coated ... 26433617
MDA-MB-435 Ki = 78.0 nM 7.11 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by vitronectin-coa... 26433617
DU-145 IC50 = 86.5 nM 7.06 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 26433617
MDA-MB-231 IC50 = 432.0 nM 6.37 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 26433617
Caco-2 IC50 = 29500.0 nM 4.53 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 6
26433617 10.1016/j.ejmech.2015.09.027 MDA-MB-435 5
26433617 10.1016/j.ejmech.2015.09.027 MDA-MB-231 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