Compound Detail

CHEMBL5632064

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CCN(CC)c1ccc2c(c1)OC1=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCCC1=C2c1ccccc1C(=O)N1CCCN(C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1.[O-][Cl+3]([O-])([O-])[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5632064
Phase	Preclinical
Structure Type	MOL
InChI Key	IUHYWYCLQNPJNL-RNQGUCKKSA-M
Parent Compound	CHEMBL6068645
Active Moiety	CHEMBL6068645

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1238.7

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C78H101ClN4O13
MW	1338.13

Activity Summary

IC50 6 meas. best 8.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	8.96	8.96	1.1	1
Unchecked CHEMBL612545	IC50	8.51	8.51	3.1	1
HT-29 CHEMBL384	IC50	8.28	8.28	5.2	1
A549 CHEMBL392	IC50	8.25	8.25	5.6	1
MCF7 CHEMBL387	IC50	7.89	7.89	12.9	1
CCD-18Co CHEMBL4296405	IC50	7.19	7.19	64.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	1.1	nM	8.96	Cytotoxicity against human A2780 cells incubated for 72 hrs by SRB assay	37480713
Unchecked	IC50	=	3.1	nM	8.51	Cytotoxicity against human A2780cis cell incubated for 72 hrs by SRB assay	37480713
HT-29	IC50	=	5.2	nM	8.28	Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay	37480713
A549	IC50	=	5.6	nM	8.25	Cytotoxicity against human A549 cells incubated for 72 hrs by SRB assay	37480713
MCF7	IC50	=	12.9	nM	7.89	Cytotoxicity against human MCF7 cells incubated for 72 hrs by SRB assay	37480713
CCD-18Co	IC50	=	64.1	nM	7.19	Cytotoxicity against human CCD-18Co cells incubated for 72 hrs by SRB assay	37480713

Literature References

PubMed	DOI	Target Context	# Activities
37480713	10.1016/j.ejmech.2023.115663	Unchecked	4
37480713	10.1016/j.ejmech.2023.115663	A2780	1
37480713	10.1016/j.ejmech.2023.115663	A549	1
37480713	10.1016/j.ejmech.2023.115663	HT-29	1
37480713	10.1016/j.ejmech.2023.115663	MCF7	1
37480713	10.1016/j.ejmech.2023.115663	CCD-18Co	1
37480713	10.1016/j.ejmech.2023.115663	ADMET	1

Data from ChEMBL 36 via Core Engine