Compound Detail

CHEMBL4790096

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CC1=C[C@@]2(C)[C@@H]3C(=O)[C@]4(C[C@@H]2O)C[C@@](O)(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)NC4=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4790096
Phase	Preclinical
Structure Type	MOL
InChI Key	OZCVEXIHCIYUCZ-JJTBKSGYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.7

MW (Da)

4.04

ALogP

HBA

HBD

95.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H157 CHEMBL614783	IC50	5.19	5.19	6500.0	1
A549 CHEMBL392	IC50	5.14	5.14	7300.0	1
U-87 MG CHEMBL614247	IC50	4.91	4.91	12400.0	1
U-251 CHEMBL615022	IC50	4.64	4.64	22800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H157	IC50	=	6500.0	nM	5.19	Antiproliferative activity against human NCI-H157 cells assessed as reduction in...	33691166
A549	IC50	=	7300.0	nM	5.14	Antiproliferative activity against human A549 cells assessed as reduction in cel...	33691166
U-87 MG	IC50	=	12400.0	nM	4.91	Antiproliferative activity against human U-87MG cells assessed as reduction in c...	33691166
U-251	IC50	=	22800.0	nM	4.64	Antiproliferative activity against human U-251 cells assessed as reduction in ce...	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
33691166	10.1016/j.bmcl.2021.127915	U-87 MG	1
33691166	10.1016/j.bmcl.2021.127915	U-251	1

Data from ChEMBL 36 via Core Engine