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Compound Detail

CHEMBL3343641

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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+](=O)[O-])c([N+](=O)[O-])c3)[C@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343641
Phase Preclinical
Structure Type MOL
InChI Key JDPPBAVDMURBSO-AHJGHJDGSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

550.5
MW (Da)
3.88
ALogP
11
HBA
0
HBD
158.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N2O11P
MW 550.46
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.10

Activity Summary

IC50 9 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 6.08 6.08 840.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.71 5.365 1930.0 4
MDA-MB-435
CHEMBL614697
 IC50 5.58 5.58 2660.0 1
MDA-MB-231
CHEMBL400
 IC50 5.2 5.2 6350.0 1
SNB-75
CHEMBL614451
 IC50 5.16 5.16 6990.0 1
C6
CHEMBL614657
 IC50 5.03 5.03 9440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 840.0 nM 6.08 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 1930.0 nM 5.71 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 2590.0 nM 5.59 Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... 25211466
MDA-MB-435 IC50 = 2660.0 nM 5.58 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 2870.0 nM 5.54 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
MDA-MB-231 IC50 = 6350.0 nM 5.2 Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... 25211466
SNB-75 IC50 = 6990.0 nM 5.16 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
C6 IC50 = 9440.0 nM 5.03 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466
NON-PROTEIN TARGET IC50 = 23820.0 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