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Compound Detail

CHEMBL4176040

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CCN(CC)c1ccc2c(-c3cccc(C(=O)N4CCCN(C(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)CC4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176040
Phase Preclinical
Structure Type MOL
InChI Key IHROXWRUHSPHOW-LUALRIRMSA-M
Parent Compound CHEMBL4300649
Active Moiety CHEMBL4300649
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1006.5
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C65H89ClN4O5
MW 1041.90

Activity Summary

EC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 8.0 8.0 10.0 1
MCF7
CHEMBL387
 EC50 7.52 7.52 30.0 1
A-375
CHEMBL613859
 EC50 7.52 7.52 30.0 1
SW-1736
CHEMBL614773
 EC50 7.52 7.52 30.0 1
HT-29
CHEMBL384
 EC50 7.4 7.4 40.0 1
NIH3T3
CHEMBL614822
 EC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 10.0 nM 8.0 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29960206
A-375 EC50 = 30.0 nM 7.52 Cytotoxicity against human A375 cells after 96 hrs by SRB assay 29960206
MCF7 EC50 = 30.0 nM 7.52 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29960206
SW-1736 EC50 = 30.0 nM 7.52 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 29960206
HT-29 EC50 = 40.0 nM 7.4 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29960206
NIH3T3 EC50 = 170.0 nM 6.77 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29960206

Literature References

PubMed DOI Target Context # Activities
29960206 10.1016/j.ejmech.2018.06.051 ADMET 2
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
29960206 10.1016/j.ejmech.2018.06.051 Unchecked 1

Data from ChEMBL 36 via Core Engine