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Compound Detail

CHEMBL3633922

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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 CHEMBL3633922
Phase Preclinical
Structure Type MOL
InChI Key NQKLMIPZZCMTBE-DHNIRKAVSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
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 7.89
IC50 6 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 8.8 8.8 1.6 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.11 7.02 7.7 2
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 7.89 7.3725 13.0 4
MDA-MB-435
CHEMBL614697
 Ki 7.5 7.42 32.0 4
DU-145
CHEMBL613508
 IC50 6.65 6.65 226.0 1
MDA-MB-231
CHEMBL400
 IC50 6.45 6.45 359.0 1
Caco-2
CHEMBL614058
 IC50 4.61 4.61 24800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 1.6 nM 8.8 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by MTT as... 26433617
NON-PROTEIN TARGET IC50 = 7.7 nM 8.11 Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTT assay 26433617
NON-PROTEIN TARGET Ki = 13.0 nM 7.89 Antimigratory activity in mouse B16F10 cells after 24 hrs by laminin-coated boyd... 26433617
NON-PROTEIN TARGET Ki = 18.0 nM 7.75 Antimigratory activity in mouse B16F10 cells after 24 hrs by fibronectin-coated ... 26433617
MDA-MB-435 Ki = 32.0 nM 7.5 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by laminin-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
MDA-MB-435 Ki = 36.0 nM 7.44 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by fibronectin-coa... 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 = 52.0 nM 7.28 Antimigratory activity in human MDA-MB-435 cells after 24 hrs by vitronectin-coa... 26433617
DU-145 IC50 = 226.0 nM 6.65 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 26433617
MDA-MB-231 IC50 = 359.0 nM 6.45 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 26433617
NON-PROTEIN TARGET Ki = 380.0 nM 6.42 Antimigratory activity in mouse B16F10 cells after 24 hrs by vitronectin-coated ... 26433617
NON-PROTEIN TARGET IC50 = 1170.0 nM 5.93 Antiproliferative activity against human HuH7 cells after 72 hrs by MTT assay 26433617
Caco-2 IC50 = 24800.0 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 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