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Compound Detail

CHEMBL3343644

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Cc1ccc(N[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 CHEMBL3343644
Phase Preclinical
Structure Type MOL
InChI Key IKVOFDAMYNPSSA-RSERMMFASA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
4.41
ALogP
7
HBA
1
HBD
75.2
PSA (Ų)
0.66
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 C25H32NO6P
MW 473.51
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.285 2020.0 4
MDA-MB-435
CHEMBL614697
 IC50 5.58 5.58 2650.0 1
MDA-MB-231
CHEMBL400
 IC50 5.43 5.43 3720.0 1
A-431
CHEMBL614069
 IC50 5.33 5.33 4670.0 1
SNB-75
CHEMBL614451
 IC50 5.27 5.27 5370.0 1
C6
CHEMBL614657
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2020.0 nM 5.7 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
MDA-MB-435 IC50 = 2650.0 nM 5.58 Antiproliferative activity against human MDA-MB-435 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-231 IC50 = 3720.0 nM 5.43 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
A-431 IC50 = 4670.0 nM 5.33 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
SNB-75 IC50 = 5370.0 nM 5.27 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
C6 IC50 = 5500.0 nM 5.26 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
NON-PROTEIN TARGET IC50 = 5550.0 nM 5.26 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
NON-PROTEIN TARGET IC50 = 23640.0 nM 4.63 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