Compound Detail

CHEMBL4472761

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COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)SSC)n(C)c4)cc3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4472761
Phase	Preclinical
Structure Type	MOL
InChI Key	LMQHTZCTZPDYKK-PMERELPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

835.0

MW (Da)

7.29

ALogP

HBA

HBD

161.2

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 11.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NAMALVA CHEMBL614049	IC50	11.0	11.0	0.0	1
KB CHEMBL398	IC50	10.4	10.4	0.0	1
Unchecked CHEMBL612545	IC50	10.22	10.22	0.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NAMALVA	IC50	=	0.01	nM	11.0	Cytotoxicity against human NAMALWA cells assessed as reduction in cell viability...	31350125
KB	IC50	=	0.04	nM	10.4	Cytotoxicity against human KB cells assessed as reduction in cell viability afte...	31350125
Unchecked	IC50	=	0.06	nM	10.22	Cytotoxicity against human NCI-H2110 cells assessed as reduction in cell viabili...	31350125

PubMed	DOI	Target Context	# Activities
31350125	10.1016/j.bmcl.2019.07.031	KB	1
31350125	10.1016/j.bmcl.2019.07.031	Unchecked	1
31350125	10.1016/j.bmcl.2019.07.031	NAMALVA	1

Data from ChEMBL 36 via Core Engine