Compound Detail

CHEMBL4763301

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CO[C@@]1(C)N(/C=C/c2ccccc2)C(=O)C2=C[C@@]3(C(=O)N(C)c4ccccc43)C(=O)N21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4763301
Phase	Preclinical
Structure Type	MOL
InChI Key	PLQBGVIHNRFEKK-FGTQWKHKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.4

MW (Da)

2.46

ALogP

HBA

HBD

70.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-251 CHEMBL615022	IC50	5.24	5.24	5800.0	1
U-87 MG CHEMBL614247	IC50	5.14	5.14	7200.0	1
NCI-H157 CHEMBL614783	IC50	5.09	5.09	8100.0	1
A549 CHEMBL392	IC50	4.42	4.42	38400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-251	IC50	=	5800.0	nM	5.24	Antiproliferative activities against human U-251 cells by SRB assay	32864967
U-87 MG	IC50	=	7200.0	nM	5.14	Antiproliferative activities against human U-87 MG cells by SRB assay	32864967
NCI-H157	IC50	=	8100.0	nM	5.09	Antiproliferative activity against human NCI-H157 cells assessed as reduction in...	33691166
A549	IC50	=	38400.0	nM	4.42	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