Compound Detail

CHEMBL5279512

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(c1ccccc1)c1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5279512
Phase	Preclinical
Structure Type	MOL
InChI Key	HLTROIQLCAEASX-HLKALLPASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1579.9

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C78H106N28O9
MW	1579.89

Activity Summary

IC50 52 meas. best 5.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.66	5.1233	2200.0	6
U-937 CHEMBL612794	IC50	5.58	5.58	2600.0	1
Ramos CHEMBL614629	IC50	5.55	5.55	2800.0	1
Toledo CHEMBL4296505	IC50	5.52	5.52	3000.0	1
T47D CHEMBL614361	IC50	5.46	5.46	3500.0	1
CEM-VLB CHEMBL614554	IC50	5.44	5.44	3600.0	1
RPMI-8226 CHEMBL614882	IC50	5.39	5.39	4100.0	1
Daudi CHEMBL614281	IC50	5.33	5.33	4700.0	1
HCT-116 CHEMBL394	IC50	5.32	5.32	4800.0	1
SU-DHL-1 CHEMBL2366200	IC50	5.3	5.3	5000.0	1
NAMALVA CHEMBL614049	IC50	5.28	5.28	5300.0	1
SH-SY5Y CHEMBL614910	IC50	5.27	5.27	5400.0	1
A-431 CHEMBL614069	IC50	5.26	5.26	5500.0	1
MCF7 CHEMBL387	IC50	5.26	5.22	5500.0	2
CCRF-CEM CHEMBL382	IC50	5.25	5.25	5600.0	1
Calu-6 CHEMBL614535	IC50	5.24	5.24	5800.0	1
A498 CHEMBL614516	IC50	5.24	5.24	5700.0	1
HL60/ADR CHEMBL4296430	IC50	5.22	5.22	6000.0	1
BXPC-3 CHEMBL614530	IC50	5.21	5.21	6200.0	1
SK-HEP1 CHEMBL614912	IC50	5.2	5.2	6300.0	1
COLO 205 CHEMBL614561	IC50	5.17	5.17	6700.0	1
DU-145 CHEMBL613508	IC50	5.17	5.17	6800.0	1
A20 CHEMBL613850	IC50	5.17	5.17	6700.0	1
HL-60 CHEMBL383	IC50	5.17	5.17	6700.0	1
K562 CHEMBL385	IC50	5.16	5.135	7000.0	2
SK-N-AS CHEMBL1075578	IC50	5.16	5.16	6900.0	1
A549 CHEMBL392	IC50	5.14	5.14	7300.0	1
SK-OV-3 CHEMBL614925	IC50	5.13	5.13	7400.0	1
786-0 CHEMBL613102	IC50	5.12	5.12	7500.0	1
HCT-15 CHEMBL612263	IC50	5.12	5.12	7500.0	1
MDA-MB-231 CHEMBL400	IC50	5.12	5.12	7600.0	1
MDA-MB-435S CHEMBL4483284	IC50	5.1	5.1	8000.0	1
KARPAS-299 CHEMBL2366156	IC50	5.09	5.09	8200.0	1
OVCAR-3 CHEMBL614213	IC50	5.08	5.08	8400.0	1
NCI-H460 CHEMBL396	IC50	5.03	5.03	9300.0	1
PC-3 CHEMBL390	IC50	5.01	5.01	9800.0	1
Malme-3M CHEMBL614021	IC50	4.98	4.98	10400.0	1
SK-MEL-2 CHEMBL614917	IC50	4.97	4.97	10600.0	1
IGROV-1 CHEMBL613984	IC50	4.96	4.96	11100.0	1
Raji CHEMBL614628	IC50	4.95	4.95	11300.0	1
HT-29 CHEMBL384	IC50	4.94	4.94	11500.0	1
PANC-1 CHEMBL614139	IC50	4.9	4.9	12500.0	1
MRC5 CHEMBL614181	IC50	4.84	4.48	14600.0	2
HepG2 CHEMBL395	IC50	4.78	4.78	16600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2200.0	nM	5.66	Cytotoxicity against human Hs 445 cells assessed as inhibition of cell prolifera...	26982623
U-937	IC50	=	2600.0	nM	5.58	Cytotoxicity against human U-937 cells assessed as inhibition of cell proliferat...	26982623
Ramos	IC50	=	2800.0	nM	5.55	Cytotoxicity against human Ramos cells assessed as inhibition of cell proliferat...	26982623
Toledo	IC50	=	3000.0	nM	5.52	Cytotoxicity against human Toledo cells assessed as inhibition of cell prolifera...	26982623
T47D	IC50	=	3500.0	nM	5.46	Cytotoxicity against human T47D cells assessed as inhibition of cell proliferati...	26982623
CEM-VLB	IC50	=	3600.0	nM	5.44	Cytotoxicity against human CCRF-CEM/VLB cells assessed as inhibition of cell pro...	26982623
RPMI-8226	IC50	=	4100.0	nM	5.39	Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell prolif...	26982623
Daudi	IC50	=	4700.0	nM	5.33	Cytotoxicity against human Daudi cells assessed as inhibition of cell proliferat...	26982623
HCT-116	IC50	=	4800.0	nM	5.32	Cytotoxicity against human HCT-116 cells assessed as inhibition of cell prolifer...	26982623
SU-DHL-1	IC50	=	5000.0	nM	5.3	Cytotoxicity against human SU-DHL-1 cells assessed as inhibition of cell prolife...	26982623
Unchecked	IC50	=	5200.0	nM	5.28	Cytotoxicity against human MINO cells assessed as inhibition of cell proliferati...	26982623
NAMALVA	IC50	=	5300.0	nM	5.28	Cytotoxicity against human NAMALVA cells assessed as inhibition of cell prolifer...	26982623
SH-SY5Y	IC50	=	5400.0	nM	5.27	Cytotoxicity against human SH-SY5Y cells assessed as inhibition of cell prolifer...	26982623
Unchecked	IC50	=	5500.0	nM	5.26	Cytotoxicity against human IGROV(CDDP) cells assessed as inhibition of cell prol...	26982623
MCF7	IC50	=	5500.0	nM	5.26	Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferati...	26982623
A-431	IC50	=	5500.0	nM	5.26	Cytotoxicity against human A-431 cells assessed as inhibition of cell proliferat...	26982623
CCRF-CEM	IC50	=	5600.0	nM	5.25	Cytotoxicity against human CCRF-CEM cells assessed as inhibition of cell prolife...	26982623
A498	IC50	=	5700.0	nM	5.24	Cytotoxicity against human A498 cells assessed as inhibition of cell proliferati...	26982623
Calu-6	IC50	=	5800.0	nM	5.24	Cytotoxicity against human Calu-6 cells assessed as inhibition of cell prolifera...	26982623
HL60/ADR	IC50	=	6000.0	nM	5.22	Cytotoxicity against human HL60/ADR cells assessed as inhibition of cell prolife...	26982623

Literature References

PubMed	DOI	Target Context	# Activities
26982623	10.1021/acs.jmedchem.5b02025	Unchecked	6
26982623	10.1021/acs.jmedchem.5b02025	MRC5	2
26982623	10.1021/acs.jmedchem.5b02025	K562	2
26982623	10.1021/acs.jmedchem.5b02025	MCF7	2
26982623	10.1021/acs.jmedchem.5b02025	HL60/ADR	1
26982623	10.1021/acs.jmedchem.5b02025	COLO 205	1
26982623	10.1021/acs.jmedchem.5b02025	SH-SY5Y	1
26982623	10.1021/acs.jmedchem.5b02025	RPMI-8226	1
26982623	10.1021/acs.jmedchem.5b02025	CEM-VLB	1
26982623	10.1021/acs.jmedchem.5b02025	U-937	1
26982623	10.1021/acs.jmedchem.5b02025	Toledo	1
26982623	10.1021/acs.jmedchem.5b02025	Daudi	1
26982623	10.1021/acs.jmedchem.5b02025	IGROV-1	1
26982623	10.1021/acs.jmedchem.5b02025	Ramos	1
26982623	10.1021/acs.jmedchem.5b02025	HL-60	1
26982623	10.1021/acs.jmedchem.5b02025	A20	1
26982623	10.1021/acs.jmedchem.5b02025	CCRF-CEM	1
26982623	10.1021/acs.jmedchem.5b02025	KARPAS-299	1
26982623	10.1021/acs.jmedchem.5b02025	NAMALVA	1
26982623	10.1021/acs.jmedchem.5b02025	Raji	1

Data from ChEMBL 36 via Core Engine