Compound Detail

CHEMBL4066575

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CC1=C(OC(=O)N2CCN(C)CC2)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4066575
Phase	Preclinical
Structure Type	MOL
InChI Key	NRNJCHIOZXYPLB-SMRIDXHDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

666.9

MW (Da)

8.18

ALogP

HBA

HBD

76.2

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bel-7402 CHEMBL614279	IC50	5.99	5.99	1020.0	1
SGC-7901 CHEMBL614909	IC50	5.89	5.89	1280.0	1
HeLa CHEMBL399	IC50	5.64	5.64	2310.0	1
HepG2 CHEMBL395	IC50	5.58	5.58	2610.0	1
A549 CHEMBL392	IC50	5.29	5.29	5180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bel-7402	IC50	=	1020.0	nM	5.99	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	1280.0	nM	5.89	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
HeLa	IC50	=	2310.0	nM	5.64	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
HepG2	IC50	=	2610.0	nM	5.58	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	5180.0	nM	5.29	Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay	28587825

PubMed	DOI	Target Context	# Activities
28587825	10.1016/j.bmcl.2017.05.083	A549	8
28587825	10.1016/j.bmcl.2017.05.083	Mus musculus	6
28587825	10.1016/j.bmcl.2017.05.083	Bel-7402	1
28587825	10.1016/j.bmcl.2017.05.083	SGC-7901	1
28587825	10.1016/j.bmcl.2017.05.083	HeLa	1
28587825	10.1016/j.bmcl.2017.05.083	HepG2	1

Data from ChEMBL 36 via Core Engine