Compound Detail

CHEMBL3943005

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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCCC4)CC[C@]3(C)CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3943005
Phase	Preclinical
Structure Type	MOL
InChI Key	WWKHRRYBBUOLCO-CDKFMWKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.7

MW (Da)

7.24

ALogP

HBA

HBD

57.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.49	6.49	323.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.74	5.6533	1810.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	323.0	nM	6.49	Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr...	32822186
NON-PROTEIN TARGET	IC50	=	1810.0	nM	5.74	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	27647369
NON-PROTEIN TARGET	IC50	=	2110.0	nM	5.68	Antiproliferative activity against human PANC1 cells assessed as reduction in ce...	27647369
NON-PROTEIN TARGET	IC50	=	2850.0	nM	5.54	Antiproliferative activity against human A549 cells assessed as reduction in cel...	27647369

PubMed	DOI	Target Context	# Activities
27647369	10.1016/j.bmc.2016.08.070	NON-PROTEIN TARGET	3
32822186	10.1021/acs.jnatprod.0c00067	Unchecked	3
27647369	10.1016/j.bmc.2016.08.070	Unchecked	1

Data from ChEMBL 36 via Core Engine