Compound Detail

CHEMBL5273769

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CSSCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5273769
Phase	Preclinical
Structure Type	MOL
InChI Key	FNZZHPNXELWYGL-COCZKOEFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

786.9

MW (Da)

5.55

ALogP

HBA

HBD

162.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MSTO-211H CHEMBL1075509	IC50	8.7	8.68	2.0	2
NCI-H460 CHEMBL396	IC50	8.22	8.22	6.0	1
HeLa CHEMBL399	IC50	8.05	8.05	9.0	1
A-431 CHEMBL614069	IC50	7.68	7.68	21.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MSTO-211H	IC50	=	2.0	nM	8.7	Antiproliferative activity against human MSTO-211H cells incubated for 72 hrs	34175539
MSTO-211H	IC50	=	2.2	nM	8.66	Antiproliferative activity against human MSTO-211H cells incubated for 72 hrs	34175539
NCI-H460	IC50	=	6.0	nM	8.22	Antiproliferative activity against human NCI-H460 cells incubated for 72 hrs	34175539
HeLa	IC50	=	9.0	nM	8.05	Antiproliferative activity against human HeLa cells incubated for 72 hrs	34175539
A-431	IC50	=	21.0	nM	7.68	Antiproliferative activity against human A-431 cells incubated for 72 hrs	34175539

PubMed	DOI	Target Context	# Activities
34175539	10.1016/j.ejmech.2021.113639	MSTO-211H	2
34175539	10.1016/j.ejmech.2021.113639	HeLa	1
34175539	10.1016/j.ejmech.2021.113639	A-431	1
34175539	10.1016/j.ejmech.2021.113639	NCI-H460	1

Data from ChEMBL 36 via Core Engine