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Compound Detail

CHEMBL3343414

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CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@](=O)(c3ccccc3)[C@@H](OS(C)(=O)=O)[C@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343414
Phase Preclinical
Structure Type MOL
InChI Key SEURMQYJQTWTQJ-NYBGZPCFSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
1.96
ALogP
9
HBA
0
HBD
106.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27O9PS
MW 462.46
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.49

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 IC50 5.96 5.96 1110.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.71 5.71 1960.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.68 5.26 2080.0 4
MDA-MB-231
CHEMBL400
 IC50 5.46 5.46 3450.0 1
A-431
CHEMBL614069
 IC50 5.31 5.31 4850.0 1
SNB-75
CHEMBL614451
 IC50 5.2 5.2 6280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 IC50 = 1110.0 nM 5.96 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
MDA-MB-435 IC50 = 1960.0 nM 5.71 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 2080.0 nM 5.68 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
NON-PROTEIN TARGET IC50 = 2710.0 nM 5.57 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
MDA-MB-231 IC50 = 3450.0 nM 5.46 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
A-431 IC50 = 4850.0 nM 5.31 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
SNB-75 IC50 = 6280.0 nM 5.2 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
NON-PROTEIN TARGET IC50 = 6810.0 nM 5.17 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
NON-PROTEIN TARGET IC50 = 24010.0 nM 4.62 Antiproliferative activity against human HuH7 cells after 48 to 72 hrs by MTT as... 25211466

Literature References

PubMed DOI Target Context # Activities
25211466 10.1021/jm500522y NON-PROTEIN TARGET 5
25211466 10.1021/jm500522y MDA-MB-231 1
25211466 10.1021/jm500522y A-431 1
25211466 10.1021/jm500522y MDA-MB-435 1
25211466 10.1021/jm500522y DU-145 1
25211466 10.1021/jm500522y C6 1
25211466 10.1021/jm500522y SNB-75 1

Data from ChEMBL 36 via Core Engine