Compound Detail

CHEMBL4761582

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CO[C@@]1(C)N(/C=C/c2ccccc2)C(=O)c2cc3c4ccccc4n(C)c3c(=O)n21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761582
Phase	Preclinical
Structure Type	MOL
InChI Key	KQGIOFULIYUITH-XXFRDUSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.4

MW (Da)

3.90

ALogP

HBA

HBD

56.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	5.35	5.35	4500.0	1
U-251 CHEMBL615022	IC50	4.77	4.77	17000.0	1
NCI-H157 CHEMBL614783	IC50	4.7	4.7	20200.0	1
A549 CHEMBL392	IC50	4.67	4.67	21600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	4500.0	nM	5.35	Antiproliferative activities against human U-87 MG cells by SRB assay	32864967
U-251	IC50	=	17000.0	nM	4.77	Antiproliferative activities against human U-251 cells by SRB assay	32864967
NCI-H157	IC50	=	20200.0	nM	4.7	Antiproliferative activity against human NCI-H157 cells assessed as reduction in...	33691166
A549	IC50	=	21600.0	nM	4.67	Antiproliferative activity against human A549 cells assessed as reduction in cel...	33691166

PubMed	DOI	Target Context	# Activities
33691166	10.1016/j.bmcl.2021.127915	NCI-H157	2
33691166	10.1016/j.bmcl.2021.127915	A549	2
32864967	10.1021/acs.jnatprod.0c00588	Candida albicans	1
32864967	10.1021/acs.jnatprod.0c00588	Escherichia coli	1
32864967	10.1021/acs.jnatprod.0c00588	U-251	1
32864967	10.1021/acs.jnatprod.0c00588	Staphylococcus aureus	1
32864967	10.1021/acs.jnatprod.0c00588	U-87 MG	1

Data from ChEMBL 36 via Core Engine