Compound Detail

CHEMBL1801140

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CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801140
Phase	Preclinical
Structure Type	BOTH
InChI Key	JJTSSFQTAAWSTF-DXBOVLASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2878.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C116H177N35O39S6
MW	2878.30

Activity Summary

IC50 12 meas. best 5.56

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.56	5.56	2730.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.56	5.56	2730.0	3
U-937 CHEMBL612794	IC50	5.56	5.56	2730.0	1
U-937/GTB CHEMBL612795	IC50	5.56	5.56	2730.0	1
R1 CHEMBL614383	IC50	5.56	5.56	2730.0	1
ACHN CHEMBL614519	IC50	5.56	5.56	2730.0	1
RPMI-8226 CHEMBL614882	IC50	5.56	5.56	2730.0	1
PC-3 CHEMBL390	IC50	5.44	5.44	3600.0	1
HUVEC CHEMBL613979	IC50	5.4	5.4	4000.0	1
HeLa CHEMBL399	IC50	5.28	5.28	5200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RPMI-8226	IC50	=	2730.0	nM	5.56	Cytotoxicity against human RPMI8226/S cells after 72 hrs by fluorometric microcu...	20718473
NON-PROTEIN TARGET	IC50	=	2730.0	nM	5.56	Cytotoxicity against human 8226/DOX40 cells after 72 hrs by fluorometric microcu...	20718473
NON-PROTEIN TARGET	IC50	=	2730.0	nM	5.56	Cytotoxicity against human 8226/LR-5 cells after 72 hrs by fluorometric microcul...	20718473
U-937/GTB	IC50	=	2730.0	nM	5.56	Cytotoxicity against human U937/GTB cells after 72 hrs by fluorometric microcult...	20718473
U-937	IC50	=	2730.0	nM	5.56	Cytotoxicity against human vincristine-resistant U937 cells after 72 hrs by fluo...	20718473
ACHN	IC50	=	2730.0	nM	5.56	Cytotoxicity against human ACHN cells after 72 hrs by fluorometric microculture ...	20718473
CCRF-CEM	IC50	=	2730.0	nM	5.56	Cytotoxicity against human CCRF-CEM cells after 72 hrs by fluorometric microcult...	20718473
NON-PROTEIN TARGET	IC50	=	2730.0	nM	5.56	Cytotoxicity against human CEM/VM1 cells after 72 hrs by fluorometric microcultu...	20718473
R1	IC50	=	2730.0	nM	5.56	Cytotoxicity against mouse R1 cells after 72 hrs by fluorometric microculture cy...	20718473
PC-3	IC50	=	3600.0	nM	5.44	Cytotoxicty against human PC3 cells after 24 hrs by MTT assay	32437150
HUVEC	IC50	=	4000.0	nM	5.4	Cytotoxicty against HUVEC after 24 hrs by MTT assay	32437150
HeLa	IC50	=	5200.0	nM	5.28	Cytotoxicty against human HeLa cells after 24 hrs by MTT assay	32437150

Literature References

PubMed	DOI	Target Context	# Activities
20718473	10.1021/np1000413	NON-PROTEIN TARGET	3
20718473	10.1021/np1000413	RPMI-8226	1
20718473	10.1021/np1000413	U-937/GTB	1
20718473	10.1021/np1000413	U-937	1
20718473	10.1021/np1000413	ACHN	1
20718473	10.1021/np1000413	CCRF-CEM	1
20718473	10.1021/np1000413	R1	1
20718473	10.1021/np1000413	ADMET	1
32437150	10.1021/acs.jnatprod.9b01218	PC-3	1
32437150	10.1021/acs.jnatprod.9b01218	HeLa	1
32437150	10.1021/acs.jnatprod.9b01218	HUVEC	1
32437150	10.1021/acs.jnatprod.9b01218	Erythrocyte	1

Data from ChEMBL 36 via Core Engine