Compound Detail

CHEMBL5418806

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C/C=C1/CN2CC[C@@]34C[C@H]5[C@@H]6C[C@H]7c8c(c9ccccc9n8C)C[C@@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N7C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5418806
Phase	Preclinical
Structure Type	MOL
InChI Key	XXNYZYBYNFRERU-JVAFKZMVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

660.9

MW (Da)

5.54

ALogP

HBA

HBD

59.4

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 5 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
HT-29 CHEMBL384	IC50	5.1	5.1	8000.0	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
HT-29	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	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
36170798	10.1016/j.ejmech.2022.114748	HT-29	1

Data from ChEMBL 36 via Core Engine