Compound Detail

CHEMBL5279667

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C/C(=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C(/C=C/c5ccccc5)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)C(=O)O1)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5279667
Phase	Preclinical
Structure Type	MOL
InChI Key	KATGAZBDNSFLFI-HZHMEFSHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

568.8

MW (Da)

7.29

ALogP

HBA

HBD

66.8

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.46	6.46	350.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.17	6.17	670.0	1
SU.86.86 CHEMBL4630707	IC50	5.8	5.8	1600.0	1
A549 CHEMBL392	IC50	5.55	5.55	2800.0	1
YAPC CHEMBL612815	IC50	5.17	5.17	6700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	350.0	nM	6.46	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth by ...	36583957
MIA PaCa-2	IC50	=	670.0	nM	6.17	Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt...	36583957
SU.86.86	IC50	=	1600.0	nM	5.8	Cytotoxicity against human SU-86-86 cells assessed as inhibition of cell growth ...	36583957
A549	IC50	=	2800.0	nM	5.55	Cytotoxicity against human A549 cells assessed as inhibition of cell growth by C...	36583957
YAPC	IC50	=	6700.0	nM	5.17	Cytotoxicity against human YAPC cells assessed as inhibition of cell growth by C...	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