Compound Detail

CHEMBL5286945

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CCc1c2c(nc3ccc(OCc4cn(C(COC(CO)CO)COC(CO)CO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5286945
Phase	Preclinical
Structure Type	MOL
InChI Key	DUXHKHPWMFQEPU-UUWRZZSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

695.7

MW (Da)

0.09

ALogP

HBA

HBD

220.7

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H520 CHEMBL614099	IC50	5.82	5.82	1500.0	1
SBC-3 CHEMBL614146	IC50	5.77	5.77	1700.0	1
SBC-5 CHEMBL614896	IC50	5.32	5.32	4800.0	1
A549 CHEMBL392	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H520	IC50	=	1500.0	nM	5.82	Cytotoxicity against human NCI-H520 cells incubated for 48 hrs by MTT assay	34175539
SBC-3	IC50	=	1700.0	nM	5.77	Cytotoxicity against human SBC-3 cells incubated for 48 hrs by MTT assay	34175539
SBC-5	IC50	=	4800.0	nM	5.32	Cytotoxicity against human SBC-5 cells incubated for 48 hrs by MTT assay	34175539
A549	IC50	=	23000.0	nM	4.64	Cytotoxicity against human A549 cells incubated for 48 hrs by MTT assay	34175539

PubMed	DOI	Target Context	# Activities
34175539	10.1016/j.ejmech.2021.113639	A549	1
34175539	10.1016/j.ejmech.2021.113639	NCI-H1299	1
34175539	10.1016/j.ejmech.2021.113639	NCI-H520	1
34175539	10.1016/j.ejmech.2021.113639	SBC-5	1
34175539	10.1016/j.ejmech.2021.113639	Unchecked	1
34175539	10.1016/j.ejmech.2021.113639	SBC-3	1

Data from ChEMBL 36 via Core Engine