Compound Detail

CHEMBL4476140

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CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476140
Phase	Preclinical
Structure Type	MOL
InChI Key	HXJFYDSKJKWFNO-VOTSOKGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.5

MW (Da)

2.37

ALogP

HBA

HBD

117.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.15	8.15	7.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.9	6.9	127.0	1
HepG2 CHEMBL395	IC50	6.66	6.66	220.0	1
CAL-148 CHEMBL1075407	IC50	6.41	6.41	390.0	1
A549 CHEMBL392	IC50	5.9	5.9	1260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	7.0	nM	8.15	Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC1 express...	31272794
CDK2/Cyclin A2	IC50	=	127.0	nM	6.9	Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21...	31272794
HepG2	IC50	=	220.0	nM	6.66	Antiproliferative activity against human HepG2 cells measured after 72 hrs by CC...	31272794
CAL-148	IC50	=	390.0	nM	6.41	Antiproliferative activity against human CAL148 cells measured after 72 hrs by C...	31272794
A549	IC50	=	1260.0	nM	5.9	Antiproliferative activity against human A549 cells measured after 72 hrs by CCK...	31272794

PubMed	DOI	Target Context	# Activities
31272794	10.1016/j.bmcl.2019.06.059	Histone deacetylase 1	3
31272794	10.1016/j.bmcl.2019.06.059	CDK2/Cyclin A2	3
31272794	10.1016/j.bmcl.2019.06.059	A549	1
31272794	10.1016/j.bmcl.2019.06.059	HepG2	1
31272794	10.1016/j.bmcl.2019.06.059	CAL-148	1

Data from ChEMBL 36 via Core Engine