Compound Detail

CHEMBL4103958

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CC1=C(OC(=O)N2CCCCC2)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	CHEMBL4103958
Phase	Preclinical
Structure Type	MOL
InChI Key	IDXDMTMVVIWGKF-SMRIDXHDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

651.9

MW (Da)

9.42

ALogP

HBA

HBD

72.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.55	5.55	2820.0	1
SGC-7901 CHEMBL614909	IC50	5.52	5.52	3040.0	1
Bel-7402 CHEMBL614279	IC50	5.49	5.49	3220.0	1
HepG2 CHEMBL395	IC50	5.13	5.13	7430.0	1
A549 CHEMBL392	IC50	4.92	4.92	12070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	2820.0	nM	5.55	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	3040.0	nM	5.52	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
Bel-7402	IC50	=	3220.0	nM	5.49	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
HepG2	IC50	=	7430.0	nM	5.13	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	12070.0	nM	4.92	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	1
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