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Compound Detail

CHEMBL4175630

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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)OCc1ccccc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175630
Phase Preclinical
Structure Type MOL
InChI Key ZDSGUVNHSOPGHS-TYGXMMMVSA-M
Parent Compound CHEMBL4301862
Active Moiety CHEMBL4301862
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

988.4
MW (Da)
13.73
ALogP
7
HBA
0
HBD
85.2
PSA (Ų)
0.14
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 C65H83ClN2O6
MW 1023.84
Aromatic Rings 3
Heavy Atoms 73
NP-Likeness 1.39

Activity Summary

EC50 5 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 EC50 6.0 6.0 1010.0 1
A2780
CHEMBL614004
 EC50 5.88 5.88 1320.0 1
MCF7
CHEMBL387
 EC50 5.86 5.86 1380.0 1
A-375
CHEMBL613859
 EC50 5.82 5.82 1520.0 1
HT-29
CHEMBL384
 EC50 5.77 5.77 1710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 EC50 = 1010.0 nM 6.0 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29960206
A2780 EC50 = 1320.0 nM 5.88 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29960206
MCF7 EC50 = 1380.0 nM 5.86 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29960206
A-375 EC50 = 1520.0 nM 5.82 Cytotoxicity against human A375 cells after 96 hrs by SRB assay 29960206
HT-29 EC50 = 1710.0 nM 5.77 Cytotoxicity against human HT-29 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