Compound Detail

CHEMBL4206697

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CO[C@H]1/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4206697
Phase	Preclinical
Structure Type	MOL
InChI Key	SIIJIEHETPVQOH-KOPFIVEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

622.8

MW (Da)

5.68

ALogP

HBA

HBD

134.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.52

EC50 1 meas. best 6.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.53	6.53	292.3	1
BV-2 CHEMBL614781	IC50	6.52	6.52	300.0	1
PC-3 CHEMBL390	IC50	4.99	4.99	10200.0	1
HepG2 CHEMBL395	IC50	4.75	4.75	17600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	292.3	nM	6.53	Inhibition of NO production in LPS stimulated mouse BV-2 cells measured after 24...	36240545
BV-2	IC50	=	300.0	nM	6.52	Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr...	30132670
PC-3	IC50	=	10200.0	nM	4.99	Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay	30132670
HepG2	IC50	=	17600.0	nM	4.75	Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay	30132670

PubMed	DOI	Target Context	# Activities
30132670	10.1021/acs.jnatprod.8b00203	BV-2	2
30132670	10.1021/acs.jnatprod.8b00203	HepG2	1
30132670	10.1021/acs.jnatprod.8b00203	PC-3	1
36240545	10.1016/j.ejmech.2022.114815	PANC-1	1
36240545	10.1016/j.ejmech.2022.114815	Capan-2	1
36240545	10.1016/j.ejmech.2022.114815	BXPC-3	1
36240545	10.1016/j.ejmech.2022.114815	Unchecked	1

Data from ChEMBL 36 via Core Engine