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Compound Detail

CHEMBL3343642

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CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@](=O)(c3ccccc3)[C@@H](Oc3ccc(N)cc3)[C@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343642
Phase Preclinical
Structure Type MOL
InChI Key VOQLGBUZFMSHHR-VVRVBYJRSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
3.65
ALogP
8
HBA
1
HBD
98.5
PSA (Ų)
0.53
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 C24H30NO7P
MW 475.48
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.46

Activity Summary

IC50 8 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.75 5.31 1770.0 4
MDA-MB-435
CHEMBL614697
 IC50 5.47 5.47 3360.0 1
MDA-MB-231
CHEMBL400
 IC50 5.32 5.32 4820.0 1
SNB-75
CHEMBL614451
 IC50 5.21 5.21 6230.0 1
C6
CHEMBL614657
 IC50 5.03 5.03 9350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1770.0 nM 5.75 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 2980.0 nM 5.53 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
MDA-MB-435 IC50 = 3360.0 nM 5.47 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 4690.0 nM 5.33 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
MDA-MB-231 IC50 = 4820.0 nM 5.32 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
SNB-75 IC50 = 6230.0 nM 5.21 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
C6 IC50 = 9350.0 nM 5.03 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
NON-PROTEIN TARGET IC50 = 23560.0 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