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Compound Detail

CHEMBL3343413

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

Basic Information

ChEMBL ID CHEMBL3343413
Phase Preclinical
Structure Type MOL
InChI Key SFTPJRPHQMDNLY-DDNJDZIRSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
3.84
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.47
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 C25H29O8P
MW 488.47
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.52

Activity Summary

IC50 8 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 6.18 6.18 660.0 1
MDA-MB-231
CHEMBL400
 IC50 5.94 5.94 1160.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.71 5.3567 1930.0 3
A-431
CHEMBL614069
 IC50 5.36 5.36 4350.0 1
C6
CHEMBL614657
 IC50 5.07 5.07 8510.0 1
SNB-75
CHEMBL614451
 IC50 5.02 5.02 9540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 660.0 nM 6.18 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
MDA-MB-231 IC50 = 1160.0 nM 5.94 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 1930.0 nM 5.71 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 3220.0 nM 5.49 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
A-431 IC50 = 4350.0 nM 5.36 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
C6 IC50 = 8510.0 nM 5.07 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
SNB-75 IC50 = 9540.0 nM 5.02 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
NON-PROTEIN TARGET IC50 = 13480.0 nM 4.87 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466

Literature References

PubMed DOI Target Context # Activities
25211466 10.1021/jm500522y NON-PROTEIN TARGET 5
25211466 10.1021/jm500522y A-431 1
25211466 10.1021/jm500522y MDA-MB-231 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