Compound Detail

CHEMBL1802814

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COc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802814
Phase	Preclinical
Structure Type	MOL
InChI Key	JEZQQOPCGJRMDS-IPBJYNAHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

649.8

MW (Da)

7.33

ALogP

HBA

HBD

141.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.3

Kd 2 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Elongation factor 1-alpha 1 CHEMBL1795120	Kd	8.43	8.43	3.7	1
Elongation factor 1-alpha 2 CHEMBL1795122	Kd	8.31	8.31	4.9	1
MCF7 CHEMBL387	IC50	5.3	5.3	5000.0	1
MDA-MB-231 CHEMBL400	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Elongation factor 1-alpha 1	Kd	=	3.74	nM	8.43	Binding affinity to eEF1A1 expressed in human MDA-MB-231 cells using 1 uM biotin...	21599001
Elongation factor 1-alpha 2	Kd	=	4.89	nM	8.31	Binding affinity to eEF1A2 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	=	5000.0	nM	5.3	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