Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3633924

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=[P@@]1(c2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3633924
Phase Preclinical
Structure Type MOL
InChI Key RYHRMMGUPKUNPN-DHNIRKAVSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
6.67
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 C32H32FO5P
MW 546.58
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness 0.04

Activity Summary

Ki 8 meas. best 7.8
IC50 3 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 8.84 8.84 1.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.77 8.345 1.7 2
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 7.8 7.585 16.0 4
MDA-MB-435
CHEMBL614697
 Ki 7.55 7.4275 28.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 1.45 nM 8.84 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by MTT as... 26433617
NON-PROTEIN TARGET IC50 = 1.7 nM 8.77 Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET IC50 = 12.1 nM 7.92 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 = 22.0 nM 7.66 Antimigratory activity in mouse B16F10 cells after 24 hrs by fibronectin-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
MDA-MB-435 Ki = 31.0 nM 7.51 Antiinvasive activity in human MDA-MB-435 cells after 24 hrs by matrigel assay i... 26433617
NON-PROTEIN TARGET Ki = 33.0 nM 7.48 Antiinvasive activity in mouse B16F10 cells after 24 hrs by matrigel assay in pr... 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
NON-PROTEIN TARGET Ki = 40.0 nM 7.4 Antimigratory activity in mouse B16F10 cells after 24 hrs by vitronectin-coated ... 26433617
MDA-MB-435 Ki = 66.0 nM 7.18 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by vitronectin-coa... 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