Compound Detail

CHEMBL4749062

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CCCCCCCCCCCCCCCCCCSCCNC(=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	CHEMBL4749062
Phase	Preclinical
Structure Type	MOL
InChI Key	KYYKNDRZLIFWJI-SUICRGQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

940.4

MW (Da)

10.68

ALogP

HBA

HBD

128.9

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	C56H85N5O5S
MW	940.39
Aromatic Rings	3
Heavy Atoms	67
NP-Likeness	-0.11

Activity Summary

EC50 53 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
FaDu CHEMBL612250	EC50	6.72	6.72	190.0	2
Hep 3B2 CHEMBL4296437	EC50	6.68	6.68	210.0	2
BT-474 CHEMBL614529	EC50	6.5	6.5	320.0	2
Unchecked CHEMBL612545	EC50	6.48	5.642	330.0	15
HCC1954 CHEMBL1075459	EC50	6.38	6.38	420.0	2
MOLT-4 CHEMBL614177	EC50	6.0	6.0	1000.0	1
KOPN-8 CHEMBL4296456	EC50	6.0	6.0	1000.0	1
UMSCC1 CHEMBL3707168	EC50	5.96	5.96	1100.0	1
ASPC1 CHEMBL612588	EC50	5.92	5.92	1200.0	1
T47D CHEMBL614361	EC50	5.89	5.89	1300.0	1
BXPC-3 CHEMBL614530	EC50	5.85	5.85	1400.0	1
HCT-116 CHEMBL394	EC50	5.82	5.82	1500.0	1
HepG2 CHEMBL395	EC50	5.77	5.77	1700.0	1
MDA-MB-361 CHEMBL614129	EC50	5.77	5.77	1700.0	1
HL-60 CHEMBL383	EC50	5.7	5.7	2000.0	1
T84 CHEMBL613531	EC50	5.7	5.7	2000.0	1
PC-3 CHEMBL390	EC50	5.66	5.66	2200.0	1
MG-63 CHEMBL614347	EC50	5.57	5.57	2700.0	1
TF-1 CHEMBL612552	EC50	5.5	5.5	3200.0	1
HuT78 CHEMBL613978	EC50	5.44	5.44	3600.0	1
NALM-6 CHEMBL614187	EC50	5.39	5.39	4100.0	2
PANC-1 CHEMBL614139	EC50	5.29	5.29	5100.0	1
Jurkat CHEMBL397	EC50	5.21	5.21	6200.0	1
THP-1 CHEMBL614245	EC50	5.06	5.06	8700.0	1
SK-MEL-28 CHEMBL614919	EC50	5.0	5.0	9900.0	1
SEM CHEMBL4296493	EC50	4.99	4.99	10300.0	1
DU-145 CHEMBL613508	EC50	4.89	4.89	12800.0	1
SW480 CHEMBL612544	EC50	4.89	4.89	12900.0	1
HH CHEMBL2366310	EC50	4.7	4.7	19900.0	1
MDA-MB-231 CHEMBL400	EC50	4.61	4.61	24700.0	1
MCF7 CHEMBL387	EC50	4.59	4.59	25600.0	1
MV4-11 CHEMBL613835	EC50	4.46	4.46	34900.0	1
CWR22R CHEMBL612657	EC50	4.29	4.29	51000.0	1
LNCaP CHEMBL612518	EC50	4.2	4.2	63100.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Cmax	15126.5	nM	Mus musculus
T1/2	28.8	hr	Mus musculus
Tmax	16.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
FaDu	EC50	=	190.0	nM	6.72	Antiproliferative activity against human FADU cells assessed as growth inhibitio...	31047753
FaDu	EC50	=	190.0	nM	6.72	Antitumor activity against human FaDu cells assessed as cell growth inhibition	35604326
Hep 3B2	EC50	=	210.0	nM	6.68	Antiproliferative activity against human Hep3B cells assessed as growth inhibiti...	31047753
Hep 3B2	EC50	=	210.0	nM	6.68	Antitumor activity against human Hep3B cells assessed as cell growth inhibition	35604326
BT-474	EC50	=	320.0	nM	6.5	Antiproliferative activity against human BT-474 cells assessed as growth inhibit...	31047753
BT-474	EC50	=	320.0	nM	6.5	Antitumor activity against human BT-474 cells assessed as cell growth inhibition	35604326
Unchecked	EC50	=	330.0	nM	6.48	Antiproliferative activity against human UM-SCC-38 cells assessed as growth inhi...	31047753
Unchecked	EC50	=	330.0	nM	6.48	Antitumor activity against human UM-SCC-38 cells assessed as cell growth inhibit...	35604326
HCC1954	EC50	=	420.0	nM	6.38	Antiproliferative activity against human HCC1954 cells assessed as growth inhibi...	31047753
HCC1954	EC50	=	420.0	nM	6.38	Antitumor activity against human HCC1954 cells assessed as cell growth inhibitio...	35604326
Unchecked	EC50	=	960.0	nM	6.02	Antiproliferative activity against human UM-SCC-5 cells assessed as growth inhib...	31047753
Unchecked	EC50	=	960.0	nM	6.02	Antitumor activity against human UM-SCC-5 cells assessed as cell growth inhibiti...	35604326
KOPN-8	EC50	=	1000.0	nM	6.0	Antiproliferative activity against human KOPN-8 cells assessed as growth inhibit...	31047753
MOLT-4	EC50	=	1000.0	nM	6.0	Antiproliferative activity against human MOLT-4 cells assessed as growth inhibit...	31047753
UMSCC1	EC50	=	1100.0	nM	5.96	Antiproliferative activity against human UM-SCC-1 cells assessed as growth inhib...	31047753
Unchecked	EC50	=	1100.0	nM	5.96	Antiproliferative activity against human UM-SCC-12 cells assessed as growth inhi...	31047753
ASPC1	EC50	=	1200.0	nM	5.92	Antiproliferative activity against human AsPC1 cells assessed as growth inhibiti...	31047753
T47D	EC50	=	1300.0	nM	5.89	Antiproliferative activity against human T47D cells assessed as growth inhibitio...	31047753
BXPC-3	EC50	=	1400.0	nM	5.85	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

Literature References

PubMed	DOI	Target Context	# Activities
31047753	10.1016/j.bmcl.2019.04.041	KOPN-8	18
31047753	10.1016/j.bmcl.2019.04.041	Unchecked	13
31047753	10.1016/j.bmcl.2019.04.041	ADMET	4
31047753	10.1016/j.bmcl.2019.04.041	MDA-MB-361	4
35604326	10.1021/acs.jmedchem.2c00123	Unchecked	2
31047753	10.1016/j.bmcl.2019.04.041	MOLT-4	1
31047753	10.1016/j.bmcl.2019.04.041	BT-474	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	MDA-MB-231	1
31047753	10.1016/j.bmcl.2019.04.041	HL-60	1
31047753	10.1016/j.bmcl.2019.04.041	HCC1954	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

Data from ChEMBL 36 via Core Engine