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Compound Detail

CHEMBL4864756

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COc1cc(C(=O)NC2CCCN(C(=O)CCCCCN3/C(=C/C=C4\CCCC(/C=C/C5=[N+](CCCCCC(=O)N6CCCC(NC(=O)c7cc(OC)c(OC)c(OC)c7)C6)c6ccccc6C5(C)C)=C4Cl)C(C)(C)c4ccccc43)C2)cc(OC)c1OC.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864756
Phase Preclinical
Structure Type MOL
InChI Key QTRZVIIDNJPRSU-UHFFFAOYSA-N
Parent Compound CHEMBL5028775
Active Moiety CHEMBL5028775
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1237.0
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C72H92BrClN6O10
MW 1316.92

Activity Summary

EC50 7 meas. best 7.05
IC50 6 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GBM
CHEMBL614570
 EC50 7.05 6.865 90.0 2
KNS-42
CHEMBL2366261
 EC50 6.97 6.69 108.0 2
U-87 MG
CHEMBL614247
 EC50 6.97 6.69 108.0 2
GBM
CHEMBL614570
 IC50 6.96 6.875 110.0 2
KNS-42
CHEMBL2366261
 IC50 6.71 6.505 194.0 2
U-87 MG
CHEMBL614247
 IC50 6.71 6.505 194.0 2
Unchecked
CHEMBL612545
 EC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GBM EC50 = 90.0 nM 7.05 Cytotoxicity against patient derived human GBM cells assessed as reduction in to... 34438012
U-87 MG EC50 = 108.0 nM 6.97 Cytotoxicity against human U-87MG cells assessed as reduction in total cell coun... 34438012
KNS-42 EC50 = 108.0 nM 6.97 Cytotoxicity against human KNS-42 cells assessed as reduction in total cell coun... 34438012
GBM IC50 = 110.0 nM 6.96 Antiproliferative activity against patient derived human GBM cells assessed as r... 34438012
GBM IC50 = 164.0 nM 6.79 Antiproliferative activity against patient derived human GBM cells assessed as r... 34438012
U-87 MG IC50 = 194.0 nM 6.71 Antiproliferative activity against human U-87MG cells assessed as reduction in c... 34438012
KNS-42 IC50 = 194.0 nM 6.71 Antiproliferative activity against human KNS-42 cells assessed as reduction in c... 34438012
GBM EC50 = 211.0 nM 6.68 Cytotoxicity against patient derived human GBM cells assessed as reduction in to... 34438012
U-87 MG EC50 = 394.0 nM 6.41 Cytotoxicity against human U-87MG cells assessed as reduction in total cell coun... 34438012
KNS-42 EC50 = 394.0 nM 6.41 Cytotoxicity against human KNS-42 cells assessed as reduction in total cell coun... 34438012
U-87 MG IC50 = 504.0 nM 6.3 Antiproliferative activity against human U-87MG cells assessed as reduction in c... 34438012
KNS-42 IC50 = 504.0 nM 6.3 Antiproliferative activity against human KNS-42 cells assessed as reduction in c... 34438012
Unchecked EC50 = 3600.0 nM 5.44 Cytotoxicity against primary brain pericytes (unknown origin) 34438012

Literature References

PubMed DOI Target Context # Activities
34438012 10.1016/j.bmcl.2021.128336 GBM 15
34438012 10.1016/j.bmcl.2021.128336 U-87 MG 14
34438012 10.1016/j.bmcl.2021.128336 KNS-42 14
34438012 10.1016/j.bmcl.2021.128336 ADMET 6
34438012 10.1016/j.bmcl.2021.128336 Unchecked 2

Data from ChEMBL 36 via Core Engine