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Compound Detail

CHEMBL4071995

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CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[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 CHEMBL4071995
Phase Preclinical
Structure Type MOL
InChI Key CFIFMNFYKBWKCQ-WJAKHORJSA-M
Parent Compound CHEMBL4117176
Active Moiety CHEMBL4117176
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

1050.5
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C66H89ClN4O7
MW 1085.91

Activity Summary

EC50 6 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 8.15 8.15 7.0 1
518A2
CHEMBL4483222
 EC50 7.96 7.96 11.0 1
MCF7
CHEMBL387
 EC50 7.55 7.55 28.0 1
HT-29
CHEMBL384
 EC50 7.24 7.24 57.0 1
A549
CHEMBL392
 EC50 6.73 6.73 186.0 1
NIH3T3
CHEMBL614822
 EC50 6.48 6.48 334.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 7.0 nM 8.15 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 28033541
518A2 EC50 = 11.0 nM 7.96 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 28033541
MCF7 EC50 = 28.0 nM 7.55 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 28033541
HT-29 EC50 = 57.0 nM 7.24 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 28033541
A549 EC50 = 186.0 nM 6.73 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 28033541
NIH3T3 EC50 = 334.0 nM 6.48 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 28033541

Literature References

PubMed DOI Target Context # Activities
28033541 10.1016/j.ejmech.2016.12.040 A2780 4
28033541 10.1016/j.ejmech.2016.12.040 518A2 1
28033541 10.1016/j.ejmech.2016.12.040 HT-29 1
28033541 10.1016/j.ejmech.2016.12.040 MCF7 1
28033541 10.1016/j.ejmech.2016.12.040 A549 1
28033541 10.1016/j.ejmech.2016.12.040 8505C 1
28033541 10.1016/j.ejmech.2016.12.040 NIH3T3 1
28033541 10.1016/j.ejmech.2016.12.040 Unchecked 1
28033541 10.1016/j.ejmech.2016.12.040 ADMET 1

Data from ChEMBL 36 via Core Engine