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Compound Detail

CHEMBL4171133

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CCN(CC)c1ccc2c(c1)OC1=CC(=[N+](CC)CC)C=CC1C2c1ccccc1C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)NCc1ccccc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171133
Phase Preclinical
Structure Type MOL
InChI Key SOVLTZBHOBXUFQ-TYGXMMMVSA-N
Parent Compound CHEMBL4302277
Active Moiety CHEMBL4302277
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

987.4
MW (Da)
13.30
ALogP
6
HBA
1
HBD
88.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C65H84ClN3O5
MW 1022.86
Aromatic Rings 3
Heavy Atoms 73
NP-Likeness 1.20

Activity Summary

EC50 5 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 EC50 6.4 6.4 400.0 1
MCF7
CHEMBL387
 EC50 6.31 6.31 490.0 1
A2780
CHEMBL614004
 EC50 6.28 6.28 530.0 1
HT-29
CHEMBL384
 EC50 6.26 6.26 550.0 1
A-375
CHEMBL613859
 EC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 EC50 = 400.0 nM 6.4 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29960206
MCF7 EC50 = 490.0 nM 6.31 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29960206
A2780 EC50 = 530.0 nM 6.28 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29960206
HT-29 EC50 = 550.0 nM 6.26 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29960206
A-375 EC50 = 590.0 nM 6.23 Cytotoxicity against human A375 cells after 96 hrs by SRB assay 29960206

Literature References

PubMed DOI Target Context # Activities
29960206 10.1016/j.ejmech.2018.06.051 A-375 1
29960206 10.1016/j.ejmech.2018.06.051 A2780 1
29960206 10.1016/j.ejmech.2018.06.051 HT-29 1
29960206 10.1016/j.ejmech.2018.06.051 MCF7 1
29960206 10.1016/j.ejmech.2018.06.051 NIH3T3 1
29960206 10.1016/j.ejmech.2018.06.051 SW-1736 1

Data from ChEMBL 36 via Core Engine