Compound Detail

CHEMBL4753399

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CCCCCCCCCCCCCCCCCCS(=O)(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4753399
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMXVYEILRSIAEQ-SUICRGQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

972.4

MW (Da)

9.36

ALogP

HBA

HBD

163.0

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H85N5O7S
MW	972.39
Aromatic Rings	3
Heavy Atoms	69
NP-Likeness	-0.09

Activity Summary

EC50 54 meas. best 6.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.85	5.6827	140.0	15
HCC1954 CHEMBL1075459	EC50	6.62	6.62	240.0	2
Hep 3B2 CHEMBL4296437	EC50	6.62	6.62	240.0	2
MDA-MB-361 CHEMBL614129	EC50	6.58	6.58	260.0	1
BT-474 CHEMBL614529	EC50	6.21	6.21	610.0	2
FaDu CHEMBL612250	EC50	6.19	6.19	640.0	2
KOPN-8 CHEMBL4296456	EC50	5.96	5.96	1100.0	1
T47D CHEMBL614361	EC50	5.89	5.89	1300.0	1
HCT-116 CHEMBL394	EC50	5.82	5.82	1500.0	1
BXPC-3 CHEMBL614530	EC50	5.82	5.82	1500.0	1
UMSCC1 CHEMBL3707168	EC50	5.77	5.77	1700.0	1
T84 CHEMBL613531	EC50	5.75	5.75	1800.0	1
ASPC1 CHEMBL612588	EC50	5.7	5.7	2000.0	1
HepG2 CHEMBL395	EC50	5.68	5.68	2100.0	1
PC-3 CHEMBL390	EC50	5.64	5.64	2300.0	1
MG-63 CHEMBL614347	EC50	5.37	5.37	4300.0	1
PANC-1 CHEMBL614139	EC50	5.33	5.33	4700.0	1
TF-1 CHEMBL612552	EC50	5.31	5.31	4900.0	1
HuT78 CHEMBL613978	EC50	5.2	5.2	6300.0	1
CWR22R CHEMBL612657	EC50	5.0	5.0	10000.0	1
LNCaP CHEMBL612518	EC50	4.98	4.98	10500.0	1
SK-MEL-28 CHEMBL614919	EC50	4.95	4.95	11300.0	1
Jurkat CHEMBL397	EC50	4.94	4.94	11600.0	1
DU-145 CHEMBL613508	EC50	4.92	4.92	12000.0	1
THP-1 CHEMBL614245	EC50	4.91	4.91	12200.0	1
VCaP CHEMBL4296508	EC50	4.86	4.86	13900.0	1
SEM CHEMBL4296493	EC50	4.82	4.82	15100.0	1
HL-60 CHEMBL383	EC50	4.77	4.77	17100.0	1
HH CHEMBL2366310	EC50	4.74	4.74	18200.0	1
MOLT-4 CHEMBL614177	EC50	4.61	4.61	24600.0	1
SW480 CHEMBL612544	EC50	4.59	4.59	25700.0	1
MV4-11 CHEMBL613835	EC50	4.54	4.54	29200.0	1
MCF7 CHEMBL387	EC50	4.32	4.32	48200.0	1
NALM-6 CHEMBL614187	EC50	4.3	4.3	50000.0	2
MDA-MB-231 CHEMBL400	EC50	4.16	4.16	69800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	140.0	nM	6.85	Antiproliferative activity against human UM-SCC-38 cells assessed as growth inhi...	31047753
Unchecked	EC50	=	140.0	nM	6.85	Antitumor activity against human UM-SCC-38 cells assessed as cell growth inhibit...	35604326
HCC1954	EC50	=	240.0	nM	6.62	Antiproliferative activity against human HCC1954 cells assessed as growth inhibi...	31047753
Hep 3B2	EC50	=	240.0	nM	6.62	Antiproliferative activity against human Hep3B cells assessed as growth inhibiti...	31047753
HCC1954	EC50	=	240.0	nM	6.62	Antitumor activity against human HCC1954 cells assessed as cell growth inhibitio...	35604326
Hep 3B2	EC50	=	240.0	nM	6.62	Antitumor activity against human Hep3B cells assessed as cell growth inhibition	35604326
MDA-MB-361	EC50	=	260.0	nM	6.58	Antiproliferative activity against human MDA-MB-361 cells assessed as growth inh...	31047753
BT-474	EC50	=	610.0	nM	6.21	Antiproliferative activity against human BT-474 cells assessed as growth inhibit...	31047753
BT-474	EC50	=	610.0	nM	6.21	Antitumor activity against human BT-474 cells assessed as cell growth inhibition	35604326
FaDu	EC50	=	640.0	nM	6.19	Antitumor activity against human FaDu cells assessed as cell growth inhibition	35604326
FaDu	EC50	=	640.0	nM	6.19	Antiproliferative activity against human FADU cells assessed as growth inhibitio...	31047753
Unchecked	EC50	=	730.0	nM	6.14	Antiproliferative activity against human UM-SCC-5 cells assessed as growth inhib...	31047753
Unchecked	EC50	=	730.0	nM	6.14	Antitumor activity against human UM-SCC-5 cells assessed as cell growth inhibiti...	35604326
KOPN-8	EC50	=	1100.0	nM	5.96	Antiproliferative activity against human KOPN-8 cells assessed as growth inhibit...	31047753
Unchecked	EC50	=	1100.0	nM	5.96	Antiproliferative activity against human UM-SCC-12 cells assessed as growth inhi...	31047753
Unchecked	EC50	=	1200.0	nM	5.92	Antiproliferative activity against human BTTR cells assessed as growth inhibitio...	31047753
T47D	EC50	=	1300.0	nM	5.89	Antiproliferative activity against human T47D cells assessed as growth inhibitio...	31047753
BXPC-3	EC50	=	1500.0	nM	5.82	Antiproliferative activity against human BxPC3 cells assessed as growth inhibiti...	31047753
HCT-116	EC50	=	1500.0	nM	5.82	Antiproliferative activity against human HCT116 cells assessed as growth inhibit...	31047753
UMSCC1	EC50	=	1700.0	nM	5.77	Antiproliferative activity against human UM-SCC-1 cells assessed as growth inhib...	31047753

Literature References

PubMed	DOI	Target Context	# Activities
31047753	10.1016/j.bmcl.2019.04.041	Unchecked	13
35604326	10.1021/acs.jmedchem.2c00123	Unchecked	2
31047753	10.1016/j.bmcl.2019.04.041	KOPN-8	1
31047753	10.1016/j.bmcl.2019.04.041	TF-1	1
31047753	10.1016/j.bmcl.2019.04.041	THP-1	1
31047753	10.1016/j.bmcl.2019.04.041	HuT78	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