Compound Detail

CHEMBL3911475

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CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3911475
Phase	Preclinical
Structure Type	MOL
InChI Key	POBZYODNVHQLFG-ZRBKHQLFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

728.0

MW (Da)

5.09

ALogP

HBA

HBD

158.2

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 10.7

EC50 2 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	10.7	9.545	0.0	8
L-428 CHEMBL2366233	EC50	10.4	10.4	0.0	1
L-540 CHEMBL2366153	EC50	10.1	10.1	0.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.02	nM	10.7	Cytotoxicity against human SW480 cells	27809515
L-428	EC50	=	0.04	nM	10.4	Antiproliferative against human L428 cells incubated for 96 hrs by cellTiter-Glo...	32527543
L-540	EC50	=	0.08	nM	10.1	Antiproliferative against human L540cy cells incubated for 96 hrs by cellTiter-G...	32527543
NON-PROTEIN TARGET	IC50	=	0.13	nM	9.89	Cytotoxicity against human MDA-MB-361/DYT2 cells assessed as decrease in cell vi...	27882198
NON-PROTEIN TARGET	IC50	=	0.19	nM	9.72	Cytotoxicity against human KB-3-1 cells	27809515
NON-PROTEIN TARGET	IC50	=	0.33	nM	9.48	Cytotoxicity against MDR1 deficient human KB cells assessed as decrease in cell ...	27882198
NON-PROTEIN TARGET	IC50	=	0.34	nM	9.47	Cytotoxicity against mouse L929 cells	27809515
NON-PROTEIN TARGET	IC50	=	0.46	nM	9.34	Cytotoxicity against human NCI-N87 cells assessed as decrease in cell viability ...	27882198
NON-PROTEIN TARGET	IC50	=	1.1	nM	8.96	Cytotoxicity against human KB 8.5 cells expressing MDR1 assessed as decrease in ...	27882198
NON-PROTEIN TARGET	IC50	=	1.6	nM	8.8	Cytotoxicity against human T98 cells	27809515

PubMed	DOI	Target Context	# Activities
27809515	10.1021/acs.jmedchem.6b01023	NON-PROTEIN TARGET	7
27882198	10.1021/acsmedchemlett.6b00274	NON-PROTEIN TARGET	4
27882198	10.1021/acsmedchemlett.6b00274	KB	1
32527543	10.1016/j.bmcl.2020.127241	L-540	1
32527543	10.1016/j.bmcl.2020.127241	L-428	1

Data from ChEMBL 36 via Core Engine