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Compound Detail

CHEMBL3343643

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CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccccc1)[P@](=O)(c1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343643
Phase Preclinical
Structure Type MOL
InChI Key ZXWDPALQHPNKFF-KBSTVAECSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.10
ALogP
7
HBA
1
HBD
75.2
PSA (Ų)
0.69
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 C24H30NO6P
MW 459.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.34

Activity Summary

IC50 9 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.9 5.9 1260.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.74 5.41 1820.0 4
MDA-MB-435
CHEMBL614697
 IC50 5.61 5.61 2480.0 1
MDA-MB-231
CHEMBL400
 IC50 5.42 5.42 3830.0 1
SNB-75
CHEMBL614451
 IC50 5.0 5.0 9990.0 1
C6
CHEMBL614657
 IC50 4.99 4.99 10290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 1260.0 nM 5.9 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 1820.0 nM 5.74 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 1960.0 nM 5.71 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
MDA-MB-435 IC50 = 2480.0 nM 5.61 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 2680.0 nM 5.57 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
MDA-MB-231 IC50 = 3830.0 nM 5.42 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
SNB-75 IC50 = 9990.0 nM 5.0 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
C6 IC50 = 10290.0 nM 4.99 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
NON-PROTEIN TARGET IC50 = 24210.0 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