Compound Detail

CHEMBL5266756

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CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc3c(c(c2O)NC(=O)C1)SCC(=O)N3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5266756
Phase	Preclinical
Structure Type	MOL
InChI Key	NRAZLFGRQJQEJK-FWCHWCATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

709.9

MW (Da)

5.73

ALogP

HBA

HBD

163.3

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 4 meas. best 9.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-33-A CHEMBL2366313	IC50	9.07	9.07	0.8	1
MCF7 CHEMBL387	IC50	9.07	9.07	0.8	1
HeLa CHEMBL399	IC50	9.07	9.07	0.8	1
COLO 201 CHEMBL4523567	IC50	9.07	9.07	0.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	0.85	nM	9.07	Antitumor activity against human HeLa cells assessed as cell growth inhibition i...	36240545
C-33-A	IC50	=	0.85	nM	9.07	Antitumor activity against human C33A cells assessed as cell growth inhibition i...	36240545
COLO 201	IC50	=	0.85	nM	9.07	Antitumor activity against human COL0201 cells assessed as cell growth inhibitio...	36240545
MCF7	IC50	=	0.85	nM	9.07	Antitumor activity against human MCF7 cells assessed as cell growth inhibition i...	36240545

PubMed	DOI	Target Context	# Activities
36240545	10.1016/j.ejmech.2022.114815	HeLa	1
36240545	10.1016/j.ejmech.2022.114815	C-33-A	1
36240545	10.1016/j.ejmech.2022.114815	COLO 201	1
36240545	10.1016/j.ejmech.2022.114815	MCF7	1

Data from ChEMBL 36 via Core Engine