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Compound Detail

CHEMBL2425317

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C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425317
Phase Preclinical
Structure Type MOL
InChI Key HCJHRSNQBXHLCY-STUOVWTLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

816.9
MW (Da)
9.74
ALogP
13
HBA
3
HBD
258.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H52N8O10
MW 816.91
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness 0.92

Activity Summary

IC50 2 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.27 4.27 53770.0 1
MCF7
CHEMBL387
 IC50 4.22 4.22 60250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 53770.0 nM 4.27 Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... 23973824
MCF7 IC50 = 60250.0 nM 4.22 Cytotoxicity against human MCF7 cells assessed as cell viability after 96 hrs by... 23973824

Literature References

PubMed DOI Target Context # Activities
23973824 10.1016/j.ejmech.2013.07.012 8505C 1
23973824 10.1016/j.ejmech.2013.07.012 NON-PROTEIN TARGET 1
23973824 10.1016/j.ejmech.2013.07.012 MCF7 1
23973824 10.1016/j.ejmech.2013.07.012 A549 1
23973824 10.1016/j.ejmech.2013.07.012 A2780 1

Data from ChEMBL 36 via Core Engine