Compound Detail

CHEMBL5290327

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COc1ccc(/C=C/C2=CC[C@]3(C)[C@H]4C=C[C@]56C[C@]5(CC[C@H]6[C@H]5C(=O)O[C@@H](/C=C(\C)CO)[C@@H]5O)[C@]4(C)[C@H](O)C[C@H]3C2(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5290327
Phase	Preclinical
Structure Type	MOL
InChI Key	BBCNYCVSSHEGJU-NAUJCBRQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

614.8

MW (Da)

6.27

ALogP

HBA

HBD

96.2

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.44	6.44	360.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.41	6.41	390.0	1
A549 CHEMBL392	IC50	5.92	5.92	1200.0	1
SU.86.86 CHEMBL4630707	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	360.0	nM	6.44	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth by ...	36583957
MIA PaCa-2	IC50	=	390.0	nM	6.41	Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt...	36583957
A549	IC50	=	1200.0	nM	5.92	Cytotoxicity against human A549 cells assessed as inhibition of cell growth by C...	36583957
SU.86.86	IC50	=	1700.0	nM	5.77	Cytotoxicity against human SU-86-86 cells assessed as inhibition of cell growth ...	36583957

PubMed	DOI	Target Context	# Activities
36583957	10.1021/acs.jnatprod.2c00971	HL-60	1
36583957	10.1021/acs.jnatprod.2c00971	A549	1
36583957	10.1021/acs.jnatprod.2c00971	MIA PaCa-2	1
36583957	10.1021/acs.jnatprod.2c00971	SU.86.86	1
36583957	10.1021/acs.jnatprod.2c00971	YAPC	1

Data from ChEMBL 36 via Core Engine