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Compound Detail

CHEMBL3343647

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CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O[P@@]1(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343647
Phase Preclinical
Structure Type MOL
InChI Key ZNQDHAKESODAIJ-VOLRFWRVSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
2.12
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28NO7P
MW 425.42
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.46

Activity Summary

IC50 11 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 6.89 6.89 130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.3 500.0 5
SNB-75
CHEMBL614451
 IC50 6.19 6.19 650.0 1
C6
CHEMBL614657
 IC50 6.19 6.19 650.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.02 5.02 9610.0 1
MDA-MB-231
CHEMBL400
 IC50 4.63 4.63 23170.0 1
DU-145
CHEMBL613508
 IC50 4.51 4.51 31160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 130.0 nM 6.89 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 540.0 nM 6.27 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
C6 IC50 = 650.0 nM 6.19 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
SNB-75 IC50 = 650.0 nM 6.19 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
MDA-MB-435 IC50 = 9610.0 nM 5.02 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 14870.0 nM 4.83 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
NON-PROTEIN TARGET IC50 = 21950.0 nM 4.66 Antiproliferative activity against human HuH7 cells after 48 to 72 hrs by MTT as... 25211466
MDA-MB-231 IC50 = 23170.0 nM 4.63 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
DU-145 IC50 = 31160.0 nM 4.51 Antiproliferative activity against human DU145 cells after 48 to 72 hrs by MTT a... 25211466
NON-PROTEIN TARGET IC50 = 35960.0 nM 4.44 Antiproliferative activity against human Caco2 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 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