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Compound Detail

CHEMBL5422662

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CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCCN(C(=O)[C@]45CC[C@@H](C)[C@H](C)[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422662
Phase Preclinical
Structure Type MOL
InChI Key VOBAUQPZEMBBHT-UPKCAEPBSA-M
Parent Compound CHEMBL5499386
Active Moiety CHEMBL5499386
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

1122.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C69H93ClN4O9
MW 1157.97

Activity Summary

EC50 6 meas. best 9.0
IC50 5 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 8.57 7.98 2.7 5
A-375
CHEMBL613859
 EC50 8.52 8.52 3.0 1
HT-29
CHEMBL384
 EC50 8.22 8.22 6.0 1
MCF7
CHEMBL387
 EC50 8.15 8.15 7.0 1
HeLa
CHEMBL399
 EC50 7.75 7.75 18.0 1
NIH3T3
CHEMBL614822
 EC50 7.19 7.19 65.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 1.0 nM 9.0 Cytotoxicity against human A2780 cells incubated for 72 hrs by SRB assay 36780832
Unchecked IC50 = 2.7 nM 8.57 Inhibition of human MDA-MB-231 cell spheroids incubated for 7 days by luciferase... 36780832
Unchecked IC50 = 2.8 nM 8.55 Inhibition of human Hs-578T cell spheroids incubated for 7 days by luciferase ba... 36780832
A-375 EC50 = 3.0 nM 8.52 Cytotoxicity against human A-375 cells incubated for 72 hrs by SRB assay 36780832
HT-29 EC50 = 6.0 nM 8.22 Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay 36780832
MCF7 EC50 = 7.0 nM 8.15 Cytotoxicity against human MCF7 cells incubated for 72 hrs by SRB assay 36780832
Unchecked IC50 = 9.3 nM 8.03 Inhibition of human LS1034 cell spheroids incubated for 7 days by luciferase bas... 36780832
Unchecked IC50 = 11.1 nM 7.96 Inhibition of human DLD-1 cell spheroids incubated for 7 days by luciferase base... 36780832
HeLa EC50 = 18.0 nM 7.75 Cytotoxicity against human HeLa cells incubated for 72 hrs by SRB assay 36780832
NIH3T3 EC50 = 65.0 nM 7.19 Cytotoxicity against mouse NIH/3T3 cells incubated for 72 hrs by SRB assay 36780832
Unchecked IC50 = 164.2 nM 6.79 Inhibition of human CCD-18Co cell spheroids incubated for 7 days by luciferase b... 36780832

Literature References

PubMed DOI Target Context # Activities
36780832 10.1016/j.ejmech.2023.115189 Unchecked 9
36780832 10.1016/j.ejmech.2023.115189 DLD-1 7
36780832 10.1016/j.ejmech.2023.115189 ADMET 6
36780832 10.1016/j.ejmech.2023.115189 A-375 4
36780832 10.1016/j.ejmech.2023.115189 HT-29 1
36780832 10.1016/j.ejmech.2023.115189 MCF7 1
36780832 10.1016/j.ejmech.2023.115189 A2780 1
36780832 10.1016/j.ejmech.2023.115189 HeLa 1
36780832 10.1016/j.ejmech.2023.115189 NIH3T3 1

Data from ChEMBL 36 via Core Engine