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Compound Detail

CHEMBL3343407

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

Basic Information

ChEMBL ID CHEMBL3343407
Phase Preclinical
Structure Type MOL
InChI Key MAKXAOVRUMEYMV-MSXRDDOVSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
1.98
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25O7P
MW 384.37
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.69

Activity Summary

IC50 8 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 IC50 6.3 6.3 500.0 1
A-431
CHEMBL614069
 IC50 5.96 5.96 1110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.5 4.9733 3160.0 3
MDA-MB-231
CHEMBL400
 IC50 5.03 5.03 9370.0 1
SNB-75
CHEMBL614451
 IC50 4.84 4.84 14330.0 1
MDA-MB-435
CHEMBL614697
 IC50 4.78 4.78 16560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 IC50 = 500.0 nM 6.3 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
A-431 IC50 = 1110.0 nM 5.96 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 3160.0 nM 5.5 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
MDA-MB-231 IC50 = 9370.0 nM 5.03 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 9950.0 nM 5.0 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
SNB-75 IC50 = 14330.0 nM 4.84 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
MDA-MB-435 IC50 = 16560.0 nM 4.78 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 38410.0 nM 4.42 Antiproliferative activity against human Gli4F11 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 MDA-MB-231 1
25211466 10.1021/jm500522y MDA-MB-435 1
25211466 10.1021/jm500522y A-431 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