Compound Detail

CHEMBL4208120

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CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2=CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208120
Phase	Preclinical
Structure Type	MOL
InChI Key	OBMHDUHQCCKFEX-KOPFIVEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

620.8

MW (Da)

5.60

ALogP

HBA

HBD

134.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BV-2 CHEMBL614781	IC50	7.52	7.52	30.0	1
Capan-2 CHEMBL1075417	IC50	7.46	7.46	35.0	1
PANC-1 CHEMBL614139	IC50	7.46	7.46	35.0	1
BXPC-3 CHEMBL614530	IC50	7.46	7.46	35.0	1
HepG2 CHEMBL395	IC50	6.7	6.7	200.0	1
PC-3 CHEMBL390	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BV-2	IC50	=	30.0	nM	7.52	Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr...	30132670
PANC-1	IC50	=	35.0	nM	7.46	Antitumor activity against human PANC-1	36240545
Capan-2	IC50	=	35.0	nM	7.46	Antitumor activity against human Capan-2	36240545
BXPC-3	IC50	=	35.0	nM	7.46	Antitumor activity against human BXPC-3	36240545
HepG2	IC50	=	200.0	nM	6.7	Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay	30132670
PC-3	IC50	=	700.0	nM	6.16	Cytotoxicity against human PC3 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

Data from ChEMBL 36 via Core Engine