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Compound Detail

CHEMBL3633925

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

Basic Information

ChEMBL ID CHEMBL3633925
Phase Preclinical
Structure Type MOL
InChI Key NQKLMIPZZCMTBE-IIXSRDTASA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

563.0
MW (Da)
6.94
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.15
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 C32H32ClO5P
MW 563.03
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness 0.11

Activity Summary

Ki 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 7.72 7.49 19.0 4
MDA-MB-435
CHEMBL614697
 Ki 7.64 7.505 23.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET Ki = 19.0 nM 7.72 Antimigratory activity in mouse B16F10 cells after 24 hrs by laminin-coated boyd... 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 = 34.0 nM 7.47 Antimigratory activity in mouse B16F10 cells after 24 hrs by vitronectin-coated ... 26433617
NON-PROTEIN TARGET Ki = 35.0 nM 7.46 Antiinvasive activity in mouse B16F10 cells after 24 hrs by matrigel assay in pr... 26433617
MDA-MB-435 Ki = 36.0 nM 7.44 Antiinvasive activity in human MDA-MB-435 cells after 24 hrs by matrigel assay i... 26433617
MDA-MB-435 Ki = 41.0 nM 7.39 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by vitronectin-coa... 26433617
NON-PROTEIN TARGET Ki = 49.0 nM 7.31 Antimigratory activity in mouse B16F10 cells after 24 hrs by fibronectin-coated ... 26433617

Literature References

PubMed DOI Target Context # Activities
26433617 10.1016/j.ejmech.2015.09.027 NON-PROTEIN TARGET 4
26433617 10.1016/j.ejmech.2015.09.027 MDA-MB-435 4

Data from ChEMBL 36 via Core Engine