Compound Detail

CHEMBL4745240

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Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4745240
Phase	Preclinical
Structure Type	MOL
InChI Key	DYZDPPLEIVDWAH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

523.4

MW (Da)

4.98

ALogP

HBA

HBD

142.0

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 2 CHEMBL1937	IC50	6.62	6.62	240.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.25	6.25	560.0	1
HCT-116 CHEMBL394	IC50	5.84	5.84	1450.0	1
A-375 CHEMBL613859	IC50	5.8	5.8	1600.0	1
NCI-H460 CHEMBL396	IC50	5.58	5.58	2630.0	1
HeLa CHEMBL399	IC50	5.5	5.5	3150.0	1
Unchecked CHEMBL612545	IC50	5.33	5.33	4640.0	1
SMMC-7721 CHEMBL613831	IC50	5.28	5.28	5220.0	1
CDK1/Cyclin A CHEMBL3038467	IC50	4.9	4.9	12580.0	1

Parameter	Value	Units	Species
AUC	7200.0	ng.hr.mL-1	Mus musculus
Cmax	4146.13	nM	Mus musculus
F	27.8	%	Mus musculus
MRT	2.36	hr	Mus musculus
T1/2	0.02717	hr	Mus musculus
Tmax	0.01667	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 2	IC50	=	240.0	nM	6.62	Inhibition of human recombinant HDAC2 preincubated for 10 mins followed by addit...	31991336
CDK2/Cyclin A2	IC50	=	560.0	nM	6.25	Inhibition of recombinant human full length CDK2/cyclin A2 incubated for 10 mins...	31991336
HCT-116	IC50	=	1450.0	nM	5.84	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	31991336
A-375	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human A375 cells assessed as inhibition of ce...	31991336
NCI-H460	IC50	=	2630.0	nM	5.58	Antiproliferative activity against human H460 cells assessed as inhibition of ce...	31991336
HeLa	IC50	=	3150.0	nM	5.5	Antiproliferative activity against human Hela cells assessed as inhibition of ce...	31991336
Unchecked	IC50	=	4640.0	nM	5.33	Cytotoxicity against mouse NIH/3T3 cells incubated for 72 hrs by CCK-8 assay	31991336
SMMC-7721	IC50	=	5220.0	nM	5.28	Antiproliferative activity against human SMMC7721 cells assessed as inhibition o...	31991336
CDK1/Cyclin A	IC50	=	12580.0	nM	4.9	Inhibition of recombinant human full length CDK1/cyclin A2 expressed in Sf9 cell...	31991336

PubMed	DOI	Target Context	# Activities
31991336	10.1016/j.ejmech.2020.112073	NCI-H460	6
31991336	10.1016/j.ejmech.2020.112073	A-375	6
31991336	10.1016/j.ejmech.2020.112073	ADMET	6
31991336	10.1016/j.ejmech.2020.112073	HCT-116	5
31991336	10.1016/j.ejmech.2020.112073	HeLa	3
31991336	10.1016/j.ejmech.2020.112073	Histone deacetylase 1	2
31991336	10.1016/j.ejmech.2020.112073	CDK2/Cyclin A2	2
31991336	10.1016/j.ejmech.2020.112073	Histone deacetylase	1
31991336	10.1016/j.ejmech.2020.112073	Cyclin-dependent kinase 2	1
31991336	10.1016/j.ejmech.2020.112073	Cyclin-dependent kinase 7/ cyclin H	1
31991336	10.1016/j.ejmech.2020.112073	CDK6/cyclin D3	1
31991336	10.1016/j.ejmech.2020.112073	Cyclin-dependent kinase 4/cyclin D1	1
31991336	10.1016/j.ejmech.2020.112073	CDK1/Cyclin A	1
31991336	10.1016/j.ejmech.2020.112073	Histone deacetylase 8	1
31991336	10.1016/j.ejmech.2020.112073	Histone deacetylase 6	1
31991336	10.1016/j.ejmech.2020.112073	Histone deacetylase 3/NCoR1	1
31991336	10.1016/j.ejmech.2020.112073	Histone deacetylase 2	1
31991336	10.1016/j.ejmech.2020.112073	Unchecked	1
31991336	10.1016/j.ejmech.2020.112073	SMMC-7721	1

Data from ChEMBL 36 via Core Engine