Compound Detail

CHEMBL1802815

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802815
Phase	Preclinical
Structure Type	MOL
InChI Key	XDQGSQOIWVSUFW-PMERELPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.7

MW (Da)

5.75

ALogP

HBA

HBD

132.2

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.3

Kd 2 meas. best 8.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Elongation factor 1-alpha 2 CHEMBL1795122	Kd	8.61	8.61	2.4	1
Elongation factor 1-alpha 1 CHEMBL1795120	Kd	8.09	8.09	8.2	1
MDA-MB-231 CHEMBL400	IC50	5.3	5.3	5000.0	1
MCF7 CHEMBL387	IC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Elongation factor 1-alpha 2	Kd	=	2.43	nM	8.61	Binding affinity to eEF1A2 expressed in human MDA-MB-231 cells using 1 uM biotin...	21599001
Elongation factor 1-alpha 1	Kd	=	8.15	nM	8.09	Binding affinity to eEF1A1 expressed in human MDA-MB-231 cells using 1 uM biotin...	21599001
MDA-MB-231	IC50	=	5000.0	nM	5.3	Cytotoxicity against estrogen-negative human MDA-MB-231 cells after 72 hrs by MT...	21599001
MCF7	IC50	=	8000.0	nM	5.1	Cytotoxicity against estrogen-positive human MCF7 cells after 72 hrs by MTT assa...	21599001

PubMed	DOI	Target Context	# Activities
21599001	10.1021/jm101440r	MDA-MB-231	2
21599001	10.1021/jm101440r	MCF7	2
21599001	10.1021/jm101440r	Elongation factor 1-alpha 1	2
21599001	10.1021/jm101440r	Elongation factor 1-alpha 2	1
21599001	10.1021/jm101440r	MCF-10A	1

Data from ChEMBL 36 via Core Engine