Compound Detail

CHEMBL1979029

Enter ChEMBL ID:

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

C/C=C1/CN2CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]34/C=C/C1=COC[C@@H]2[C@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@@H]2N1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1979029
Phase	Preclinical
Structure Type	MOL
InChI Key	NOKYQXVIWFQLED-HXCLOJFDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.8

MW (Da)

6.12

ALogP

HBA

HBD

50.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.7	5.7	2000.0	1
Unchecked CHEMBL612545	IC50	5.7	5.7	2000.0	1
CAKI-2 CHEMBL613852	IC50	5.7	5.7	2000.0	1
LS174T CHEMBL614097	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAKI-2	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human CAKI-2 cells assessed as inhibition of ...	36170798
MCF7	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36170798
LS174T	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human LS174T cells assessed as inhibition of ...	36170798
Unchecked	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human StMl1 1a cells assessed as inhibition o...	36170798

PubMed	DOI	Target Context	# Activities
36170798	10.1016/j.ejmech.2022.114748	CAKI-2	1
36170798	10.1016/j.ejmech.2022.114748	MCF7	1
36170798	10.1016/j.ejmech.2022.114748	LS174T	1
36170798	10.1016/j.ejmech.2022.114748	Unchecked	1

Data from ChEMBL 36 via Core Engine