Compound Detail

CHEMBL5267172

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NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5267172
Phase	Preclinical
Structure Type	MOL
InChI Key	GGAKLYWEFZCVIT-NIEMNNIISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1439.8

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C78H106N18O9
MW	1439.82

Activity Summary

IC50 69 meas. best 5.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	IC50	5.92	5.92	1200.0	1
U-937 CHEMBL612794	IC50	5.92	5.92	1200.0	1
Ramos CHEMBL614629	IC50	5.77	5.77	1700.0	1
Unchecked CHEMBL612545	IC50	5.77	5.2717	1700.0	6
RPMI-8226 CHEMBL614882	IC50	5.72	5.72	1900.0	1
Calu-6 CHEMBL614535	IC50	5.68	5.68	2100.0	1
HL-60 CHEMBL383	IC50	5.68	5.68	2100.0	1
MCF7 CHEMBL387	IC50	5.66	5.63	2200.0	2
Toledo CHEMBL4296505	IC50	5.64	5.64	2300.0	1
SU-DHL-1 CHEMBL2366200	IC50	5.64	5.64	2300.0	1
CEM-VLB CHEMBL614554	IC50	5.62	5.62	2400.0	1
SK-N-AS CHEMBL1075578	IC50	5.6	5.6	2500.0	1
CCRF-CEM CHEMBL382	IC50	5.58	5.58	2600.0	1
COLO 205 CHEMBL614561	IC50	5.58	5.58	2600.0	1
A549 CHEMBL392	IC50	5.55	5.55	2800.0	1
A498 CHEMBL614516	IC50	5.54	5.54	2900.0	1
K562 CHEMBL385	IC50	5.52	5.52	3000.0	2
HL60/ADR CHEMBL4296430	IC50	5.52	5.52	3000.0	1
MDA-MB-435S CHEMBL4483284	IC50	5.51	5.51	3100.0	1
A-431 CHEMBL614069	IC50	5.5	5.5	3200.0	1
Malme-3M CHEMBL614021	IC50	5.48	5.48	3300.0	1
HT-29 CHEMBL384	IC50	5.48	5.48	3300.0	1
SH-SY5Y CHEMBL614910	IC50	5.48	5.48	3300.0	1
NCI-H460 CHEMBL396	IC50	5.47	5.47	3400.0	1
HCT-116 CHEMBL394	IC50	5.47	5.47	3400.0	1
MDA-MB-231 CHEMBL400	IC50	5.44	5.44	3600.0	1
NAMALVA CHEMBL614049	IC50	5.44	5.44	3600.0	1
BXPC-3 CHEMBL614530	IC50	5.43	5.43	3700.0	1
HCT-15 CHEMBL612263	IC50	5.42	5.42	3800.0	1
PANC-1 CHEMBL614139	IC50	5.42	5.42	3800.0	1
DU-145 CHEMBL613508	IC50	5.41	5.41	3900.0	1
Daudi CHEMBL614281	IC50	5.4	5.4	4000.0	1
PC-3 CHEMBL390	IC50	5.36	5.36	4400.0	1
KARPAS-299 CHEMBL2366156	IC50	5.32	5.32	4800.0	1
Raji CHEMBL614628	IC50	5.31	5.31	4900.0	1
SK-HEP1 CHEMBL614912	IC50	5.29	5.29	5100.0	1
SK-MEL-2 CHEMBL614917	IC50	5.28	5.28	5200.0	1
OVCAR-3 CHEMBL614213	IC50	5.28	5.28	5200.0	1
786-0 CHEMBL613102	IC50	5.24	5.24	5800.0	1
IGROV-1 CHEMBL613984	IC50	5.19	5.19	6400.0	1
HepG2 CHEMBL395	IC50	5.17	5.17	6700.0	1
Cytochrome P450 2A6 CHEMBL5282	IC50	5.16	4.87	7000.0	2
SK-OV-3 CHEMBL614925	IC50	5.14	5.14	7200.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.1	5.045	7900.0	2
A20 CHEMBL613850	IC50	5.08	5.08	8300.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.06	5.06	8700.0	2
MRC5 CHEMBL614181	IC50	5.04	4.75	9200.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	5.03	4.72	9300.0	4
Cytochrome P450 2B6 CHEMBL4729	IC50	4.73	4.645	18600.0	2
Cytochrome P450 2D6 CHEMBL289	IC50	4.66	4.66	21900.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	1.067	hr	Homo sapiens
T1/2	1.183	hr	Rattus norvegicus
T1/2	2.667	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	1200.0	nM	5.92	Cytotoxicity against human U-937 cells assessed as inhibition of cell proliferat...	26982623
T47D	IC50	=	1200.0	nM	5.92	Cytotoxicity against human T47D cells assessed as inhibition of cell proliferati...	26982623
Ramos	IC50	=	1700.0	nM	5.77	Cytotoxicity against human Ramos cells assessed as inhibition of cell proliferat...	26982623
Unchecked	IC50	=	1700.0	nM	5.77	Cytotoxicity against human Hs 445 cells assessed as inhibition of cell prolifera...	26982623
RPMI-8226	IC50	=	1900.0	nM	5.72	Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell prolif...	26982623
HL-60	IC50	=	2100.0	nM	5.68	Cytotoxicity against human HL-60 cells assessed as inhibition of cell proliferat...	26982623
Calu-6	IC50	=	2100.0	nM	5.68	Cytotoxicity against human Calu-6 cells assessed as inhibition of cell prolifera...	26982623
MCF7	IC50	=	2200.0	nM	5.66	Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferati...	26982623
SU-DHL-1	IC50	=	2300.0	nM	5.64	Cytotoxicity against human SU-DHL-1 cells assessed as inhibition of cell prolife...	26982623
Toledo	IC50	=	2300.0	nM	5.64	Cytotoxicity against human Toledo cells assessed as inhibition of cell prolifera...	26982623
CEM-VLB	IC50	=	2400.0	nM	5.62	Cytotoxicity against human CCRF-CEM/VLB cells assessed as inhibition of cell pro...	26982623
MCF7	IC50	=	2500.0	nM	5.6	Cytotoxicity against human MCF7 cells transfected with MDR1 assessed as inhibiti...	26982623
SK-N-AS	IC50	=	2500.0	nM	5.6	Cytotoxicity against human SK-N-AS cells assessed as inhibition of cell prolifer...	26982623
CCRF-CEM	IC50	=	2600.0	nM	5.58	Cytotoxicity against human CCRF-CEM cells assessed as inhibition of cell prolife...	26982623
COLO 205	IC50	=	2600.0	nM	5.58	Cytotoxicity against human COLO 205 cells assessed as inhibition of cell prolife...	26982623
A549	IC50	=	2800.0	nM	5.55	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	26982623
A498	IC50	=	2900.0	nM	5.54	Cytotoxicity against human A498 cells assessed as inhibition of cell proliferati...	26982623
K562	IC50	=	3000.0	nM	5.52	Cytotoxicity in imatinib resistant human K562 cells assessed as inhibition of ce...	26982623
K562	IC50	=	3000.0	nM	5.52	Cytotoxicity against human K562 cells assessed as inhibition of cell proliferati...	26982623
HL60/ADR	IC50	=	3000.0	nM	5.52	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	ADMET	15
26982623	10.1021/acs.jmedchem.5b02025	Unchecked	7
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 3A4	4
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 2C19	2
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 2C9	2
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 2C8	2
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 2B6	2
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 2A6	2
26982623	10.1021/acs.jmedchem.5b02025	MRC5	2
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 1A2	2
26982623	10.1021/acs.jmedchem.5b02025	K562	2
26982623	10.1021/acs.jmedchem.5b02025	MCF7	2
26982623	10.1021/acs.jmedchem.5b02025	Cytochrome P450 2E1	2
26982623	10.1021/acs.jmedchem.5b02025	HL-60	1
26982623	10.1021/acs.jmedchem.5b02025	HL60/ADR	1
26982623	10.1021/acs.jmedchem.5b02025	Ramos	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	COLO 205	1

Data from ChEMBL 36 via Core Engine