Compound Detail

CHEMBL4748065

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CO[C@@]1(C)N(/C=C/c2ccccc2)C(=O)c2cc3c([nH]c4ccccc43)c(=O)n21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4748065
Phase	Preclinical
Structure Type	MOL
InChI Key	SURJBUWWTULNRV-OTOIZHKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.4

MW (Da)

3.89

ALogP

HBA

HBD

67.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.9	4.9	12700.0	1
NCI-H157 CHEMBL614783	IC50	4.82	4.82	15100.0	1
U-251 CHEMBL615022	IC50	4.44	4.44	36000.0	1
U-87 MG CHEMBL614247	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	12700.0	nM	4.9	Antiproliferative activity against human A549 cells assessed as reduction in cel...	33691166
NCI-H157	IC50	=	15100.0	nM	4.82	Antiproliferative activity against human NCI-H157 cells assessed as reduction in...	33691166
U-251	IC50	=	36000.0	nM	4.44	Antiproliferative activities against human U-251 cells by SRB assay	32864967
U-87 MG	IC50	=	43000.0	nM	4.37	Antiproliferative activities against human U-87 MG cells by SRB assay	32864967

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