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Compound Detail

CHEMBL3633920

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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 CHEMBL3633920
Phase Preclinical
Structure Type MOL
InChI Key ZPSZTAGDELOFFG-IIXSRDTASA-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 8.0
IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 9.7 9.7 0.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.34 8.14 4.6 2
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 8.0 7.6975 10.0 4
MDA-MB-435
CHEMBL614697
 Ki 7.89 7.5275 13.0 4
DU-145
CHEMBL613508
 IC50 6.99 6.99 102.0 1
MDA-MB-231
CHEMBL400
 IC50 6.35 6.35 445.0 1
Caco-2
CHEMBL614058
 IC50 4.61 4.61 24718.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 0.2 nM 9.7 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by MTT as... 26433617
NON-PROTEIN TARGET IC50 = 4.6 nM 8.34 Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET Ki = 10.0 nM 8.0 Antimigratory activity in mouse B16F10 cells after 24 hrs by laminin-coated boyd... 26433617
NON-PROTEIN TARGET IC50 = 11.6 nM 7.94 Antiproliferative activity against human HuH7 cells after 72 hrs by MTT assay 26433617
MDA-MB-435 Ki = 13.0 nM 7.89 Antiinvasive activity in human MDA-MB-435 cells after 24 hrs by matrigel assay i... 26433617
NON-PROTEIN TARGET Ki = 17.0 nM 7.77 Antiinvasive activity in mouse B16F10 cells after 24 hrs by matrigel assay in pr... 26433617
NON-PROTEIN TARGET Ki = 21.0 nM 7.68 Antimigratory activity in mouse B16F10 cells after 24 hrs by vitronectin-coated ... 26433617
MDA-MB-435 Ki = 34.0 nM 7.47 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by laminin-coated ... 26433617
MDA-MB-435 Ki = 39.0 nM 7.41 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by fibronectin-coa... 26433617
NON-PROTEIN TARGET Ki = 46.0 nM 7.34 Antimigratory activity in mouse B16F10 cells after 24 hrs by fibronectin-coated ... 26433617
MDA-MB-435 Ki = 46.0 nM 7.34 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by vitronectin-coa... 26433617
DU-145 IC50 = 102.0 nM 6.99 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 26433617
MDA-MB-231 IC50 = 445.0 nM 6.35 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 26433617
Caco-2 IC50 = 24718.0 nM 4.61 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