Compound Detail

CHEMBL3623511

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CCCCCCCCCCCCCCCCCCSC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623511
Phase	Preclinical
Structure Type	MOL
InChI Key	HEFUHLUUGUFMOQ-YWBWUQSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

721.1

MW (Da)

8.97

ALogP

HBA

HBD

90.5

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H68N4O3S
MW	721.11
Aromatic Rings	2
Heavy Atoms	51
NP-Likeness	-0.39

Activity Summary

EC50 49 meas. best 5.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KOPN-8 CHEMBL4296456	EC50	5.62	5.62	2400.0	1
MDA-MB-231 CHEMBL400	EC50	5.52	5.44	3000.0	2
MDA-MB-361 CHEMBL614129	EC50	5.51	5.51	3100.0	1
Unchecked CHEMBL612545	EC50	5.42	4.9377	3800.0	13
HCC1954 CHEMBL1075459	EC50	5.36	5.36	4400.0	1
BT-474 CHEMBL614529	EC50	5.26	5.26	5500.0	1
CWR22R CHEMBL612657	EC50	5.21	5.21	6100.0	1
HepG2 CHEMBL395	EC50	5.19	5.19	6400.0	1
LNCaP CHEMBL612518	EC50	5.18	5.18	6600.0	1
MOLT-4 CHEMBL614177	EC50	5.16	5.16	6900.0	1
HuT78 CHEMBL613978	EC50	5.16	5.16	6900.0	1
DU-145 CHEMBL613508	EC50	5.16	5.16	7000.0	1
VCaP CHEMBL4296508	EC50	5.16	5.16	6900.0	1
Hep 3B2 CHEMBL4296437	EC50	5.14	5.14	7300.0	1
T47D CHEMBL614361	EC50	5.11	5.11	7700.0	1
Jurkat CHEMBL397	EC50	5.09	5.09	8200.0	1
HH CHEMBL2366310	EC50	5.09	5.09	8200.0	1
UMSCC1 CHEMBL3707168	EC50	5.05	5.05	9000.0	1
HCT-116 CHEMBL394	EC50	5.03	5.03	9400.0	1
BXPC-3 CHEMBL614530	EC50	4.97	4.97	10800.0	1
T84 CHEMBL613531	EC50	4.96	4.96	10900.0	1
SEM CHEMBL4296493	EC50	4.93	4.93	11800.0	1
THP-1 CHEMBL614245	EC50	4.91	4.91	12300.0	1
TF-1 CHEMBL612552	EC50	4.91	4.91	12200.0	1
NALM-6 CHEMBL614187	EC50	4.9	4.9	12500.0	1
MV4-11 CHEMBL613835	EC50	4.89	4.89	12900.0	1
MG-63 CHEMBL614347	EC50	4.82	4.82	15100.0	1
SK-MEL-28 CHEMBL614919	EC50	4.8	4.8	15900.0	1
U-937 CHEMBL612794	EC50	4.79	4.79	16200.0	1
SW480 CHEMBL612544	EC50	4.74	4.74	18300.0	1
HL-60 CHEMBL383	EC50	4.74	4.74	18200.0	1
FaDu CHEMBL612250	EC50	4.73	4.73	18800.0	1
PANC-1 CHEMBL614139	EC50	4.63	4.63	23500.0	1
MCF7 CHEMBL387	EC50	4.61	4.61	24700.0	1
PC-3 CHEMBL390	EC50	4.55	4.55	27900.0	1
ASPC1 CHEMBL612588	EC50	4.09	4.09	80300.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	23.0	%	Mus musculus
T1/2	5.2	hr	Mus musculus
T1/2	2.2	hr	Mus musculus
T1/2	2.2	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KOPN-8	EC50	=	2400.0	nM	5.62	Antiproliferative activity against human KOPN-8 cells assessed as growth inhibit...	31047753
MDA-MB-231	EC50	=	3000.0	nM	5.52	Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh...	31047753
MDA-MB-361	EC50	=	3100.0	nM	5.51	Antiproliferative activity against human MDA-MB-361 cells assessed as growth inh...	31047753
Unchecked	EC50	=	3800.0	nM	5.42	Antiproliferative activity against human CEMTL cells assessed as growth inhibiti...	31047753
MDA-MB-231	EC50	=	4400.0	nM	5.36	Growth inhibition of human MDA-MB-231 cells assessed as reduction in cell viabil...	26384289
HCC1954	EC50	=	4400.0	nM	5.36	Antiproliferative activity against human HCC1954 cells assessed as growth inhibi...	31047753
Unchecked	EC50	=	5500.0	nM	5.26	Antiproliferative activity against human BTTR cells assessed as growth inhibitio...	31047753
BT-474	EC50	=	5500.0	nM	5.26	Antiproliferative activity against human BT-474 cells assessed as growth inhibit...	31047753
CWR22R	EC50	=	6100.0	nM	5.21	Antiproliferative activity against human 22Rv1 cells assessed as growth inhibiti...	31047753
HepG2	EC50	=	6400.0	nM	5.19	Antiproliferative activity against human HepG2 cells assessed as growth inhibiti...	31047753
LNCaP	EC50	=	6600.0	nM	5.18	Antiproliferative activity against human LNCAP cells assessed as growth inhibiti...	31047753
VCaP	EC50	=	6900.0	nM	5.16	Antiproliferative activity against human VCap cells assessed as growth inhibitio...	31047753
DU-145	EC50	=	7000.0	nM	5.16	Antiproliferative activity against human DU145 cells assessed as growth inhibiti...	31047753
MOLT-4	EC50	=	6900.0	nM	5.16	Antiproliferative activity against human MOLT-4 cells assessed as growth inhibit...	31047753
HuT78	EC50	=	6900.0	nM	5.16	Antiproliferative activity against human HUT78 cells assessed as growth inhibiti...	31047753
Hep 3B2	EC50	=	7300.0	nM	5.14	Antiproliferative activity against human Hep3B cells assessed as growth inhibiti...	31047753
Unchecked	EC50	=	7600.0	nM	5.12	Antiproliferative activity against human CEM-R cells assessed as growth inhibiti...	31047753
T47D	EC50	=	7700.0	nM	5.11	Antiproliferative activity against human T47D cells assessed as growth inhibitio...	31047753
HH	EC50	=	8200.0	nM	5.09	Antiproliferative activity against human HH cells assessed as growth inhibition ...	31047753
Jurkat	EC50	=	8200.0	nM	5.09	Antiproliferative activity against human Jurkat cells assessed as growth inhibit...	31047753

Literature References

PubMed	DOI	Target Context	# Activities
31047753	10.1016/j.bmcl.2019.04.041	Unchecked	13
26384289	10.1016/j.bmcl.2015.09.017	MDA-MB-231	8
26384289	10.1016/j.bmcl.2015.09.017	Mus musculus	3
26384289	10.1016/j.bmcl.2015.09.017	Plasma	2
31047753	10.1016/j.bmcl.2019.04.041	KOPN-8	2
31047753	10.1016/j.bmcl.2019.04.041	ADMET	1
31047753	10.1016/j.bmcl.2019.04.041	HH	1
31047753	10.1016/j.bmcl.2019.04.041	SEM	1
31047753	10.1016/j.bmcl.2019.04.041	NALM-6	1
31047753	10.1016/j.bmcl.2019.04.041	MV4-11	1
31047753	10.1016/j.bmcl.2019.04.041	MOLT-4	1
31047753	10.1016/j.bmcl.2019.04.041	HL-60	1
31047753	10.1016/j.bmcl.2019.04.041	Jurkat	1
31047753	10.1016/j.bmcl.2019.04.041	Hep 3B2	1
31047753	10.1016/j.bmcl.2019.04.041	HepG2	1
31047753	10.1016/j.bmcl.2019.04.041	T47D	1
31047753	10.1016/j.bmcl.2019.04.041	MDA-MB-361	1
31047753	10.1016/j.bmcl.2019.04.041	MDA-MB-231	1
31047753	10.1016/j.bmcl.2019.04.041	MCF7	1
31047753	10.1016/j.bmcl.2019.04.041	HCC1954	1

Data from ChEMBL 36 via Core Engine