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Compound Detail

CHEMBL3343645

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CC1(C)O[C@@H]2[C@H](O1)[C@@H](NCc1ccccc1)[P@](=O)(c1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343645
Phase Preclinical
Structure Type MOL
InChI Key SFTOZIBEPGKZDW-RSERMMFASA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
3.78
ALogP
7
HBA
1
HBD
75.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32NO6P
MW 473.51
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.32

Activity Summary

IC50 9 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.69 5.2975 2050.0 4
MDA-MB-435
CHEMBL614697
 IC50 5.4 5.4 3990.0 1
MDA-MB-231
CHEMBL400
 IC50 5.38 5.38 4170.0 1
A-431
CHEMBL614069
 IC50 5.33 5.33 4700.0 1
SNB-75
CHEMBL614451
 IC50 5.29 5.29 5160.0 1
C6
CHEMBL614657
 IC50 4.83 4.83 14800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2050.0 nM 5.69 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
NON-PROTEIN TARGET IC50 = 2790.0 nM 5.55 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
MDA-MB-435 IC50 = 3990.0 nM 5.4 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
MDA-MB-231 IC50 = 4170.0 nM 5.38 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
A-431 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 4620.0 nM 5.33 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
SNB-75 IC50 = 5160.0 nM 5.29 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
C6 IC50 = 14800.0 nM 4.83 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
NON-PROTEIN TARGET IC50 = 23800.0 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 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