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Compound Detail

CHEMBL3343415

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Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]([C@H]3COC(C)(C)O3)O[P@]2(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343415
Phase Preclinical
Structure Type MOL
InChI Key BGQCWCIRJUFYEA-PCCBZKKBSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
3.70
ALogP
9
HBA
0
HBD
106.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31O9PS
MW 538.56
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.20

Activity Summary

IC50 8 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.79 5.5367 1640.0 3
MDA-MB-231
CHEMBL400
 IC50 5.58 5.58 2660.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.4 5.4 4020.0 1
A-431
CHEMBL614069
 IC50 5.35 5.35 4440.0 1
C6
CHEMBL614657
 IC50 5.16 5.16 6990.0 1
SNB-75
CHEMBL614451
 IC50 5.03 5.03 9420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1640.0 nM 5.79 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
MDA-MB-231 IC50 = 2660.0 nM 5.58 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
MDA-MB-435 IC50 = 4020.0 nM 5.4 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
A-431 IC50 = 4440.0 nM 5.35 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 5410.0 nM 5.27 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
C6 IC50 = 6990.0 nM 5.16 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
SNB-75 IC50 = 9420.0 nM 5.03 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 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