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Compound Detail

CHEMBL3633919

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

Basic Information

ChEMBL ID CHEMBL3633919
Phase Preclinical
Structure Type MOL
InChI Key VSCNURWYQHJYMN-DHNIRKAVSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

654.5
MW (Da)
7.14
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.10
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 C32H32IO5P
MW 654.48
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness 0.10

Activity Summary

Ki 8 meas. best 7.8
IC50 6 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 9.52 9.52 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.145 4.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 7.8 7.5975 16.0 4
MDA-MB-435
CHEMBL614697
 Ki 7.64 7.4125 23.0 4
DU-145
CHEMBL613508
 IC50 6.98 6.98 104.0 1
MDA-MB-231
CHEMBL400
 IC50 6.32 6.32 478.0 1
Caco-2
CHEMBL614058
 IC50 4.54 4.54 28600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 0.3 nM 9.52 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by MTT as... 26433617
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET IC50 = 13.0 nM 7.89 Antiproliferative activity against human HuH7 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET Ki = 16.0 nM 7.8 Antimigratory activity in mouse B16F10 cells after 24 hrs by laminin-coated boyd... 26433617
NON-PROTEIN TARGET Ki = 20.0 nM 7.7 Antimigratory activity in mouse B16F10 cells after 24 hrs by fibronectin-coated ... 26433617
MDA-MB-435 Ki = 23.0 nM 7.64 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by laminin-coated ... 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 = 35.0 nM 7.46 Antimigratory activity in mouse B16F10 cells after 24 hrs by vitronectin-coated ... 26433617
MDA-MB-435 Ki = 35.0 nM 7.46 Antiinvasive activity in human MDA-MB-435 cells after 24 hrs by matrigel assay i... 26433617
NON-PROTEIN TARGET Ki = 37.0 nM 7.43 Antiinvasive activity in mouse B16F10 cells after 24 hrs by matrigel assay in pr... 26433617
MDA-MB-435 Ki = 101.0 nM 7.0 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by vitronectin-coa... 26433617
DU-145 IC50 = 104.0 nM 6.98 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 26433617
MDA-MB-231 IC50 = 478.0 nM 6.32 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 26433617
Caco-2 IC50 = 28600.0 nM 4.54 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 MDA-MB-435 6
26433617 10.1016/j.ejmech.2015.09.027 NON-PROTEIN TARGET 6
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
26433617 10.1016/j.ejmech.2015.09.027 ADMET 1

Data from ChEMBL 36 via Core Engine