Compound Detail

CHEMBL4758385

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4758385
Phase	Preclinical
Structure Type	MOL
InChI Key	NSKGPNPTDFLIQO-YKSBVNFPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

2.96

ALogP

HBA

HBD

76.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H157 CHEMBL614783	IC50	4.64	4.64	22900.0	1
U-87 MG CHEMBL614247	IC50	4.54	4.54	29000.0	1
U-251 CHEMBL615022	IC50	4.44	4.44	36000.0	1
A549 CHEMBL392	IC50	4.35	4.35	44300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H157	IC50	=	22900.0	nM	4.64	Antiproliferative activity against human NCI-H157 cells assessed as reduction in...	33691166
U-87 MG	IC50	=	29000.0	nM	4.54	Antiproliferative activities against human U-87 MG cells by SRB assay	32864967
U-251	IC50	=	36000.0	nM	4.44	Antiproliferative activities against human U-251 cells by SRB assay	32864967
A549	IC50	=	44300.0	nM	4.35	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