Compound Detail

CHEMBL4855319

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CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4855319
Phase	Preclinical
Structure Type	MOL
InChI Key	LQLASCOWIMXGMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.1

MW (Da)

5.58

ALogP

HBA

HBD

162.4

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.4	8.95	0.4	3
Histone deacetylase 6 CHEMBL1865	IC50	8.36	8.36	4.4	1
Histone deacetylase 1 CHEMBL325	IC50	8.1	8.1	7.9	1
Histone deacetylase 2 CHEMBL1937	IC50	8.03	8.03	9.3	1
Unchecked CHEMBL612545	IC50	7.3	7.3	50.0	1
SH-SY5Y CHEMBL614910	IC50	6.96	6.96	110.0	1
NCI-H2228 CHEMBL1075536	IC50	6.89	6.89	130.0	1
A549 CHEMBL392	IC50	6.34	6.34	460.0	1
MDA-MB-231 CHEMBL400	IC50	6.34	6.34	460.0	1
HepG2 CHEMBL395	IC50	6.19	6.19	640.0	1

Parameter	Value	Units	Species
AUC	205.1	ng.hr.mL-1	Rattus norvegicus
CL	88.6	mL.min-1.kg-1	Rattus norvegicus
Cmax	2512.22	nM	Rattus norvegicus
MRT	0.13	hr	Rattus norvegicus
T1/2	0.42	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	0.4	nM	9.4	Inhibition of ALK G1202R mutant (unknown origin)	34237620
ALK tyrosine kinase receptor	IC50	=	1.7	nM	8.77	Inhibition of ALK L1196M mutant (unknown origin)	34237620
ALK tyrosine kinase receptor	IC50	=	2.1	nM	8.68	Inhibition of ALK (unknown origin) preincubated for 10 mins followed by addition...	34237620
Histone deacetylase 6	IC50	=	4.4	nM	8.36	Inhibition of HDAC6 (unknown origin)	34237620
Histone deacetylase 1	IC50	=	7.9	nM	8.1	Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 resid...	34237620
Histone deacetylase 2	IC50	=	9.3	nM	8.03	Inhibition of HDAC2 (unknown origin)	34237620
Unchecked	IC50	=	50.0	nM	7.3	Antiproliferative activity against human SKNBE2 cells harboring wild type ALK as...	34237620
SH-SY5Y	IC50	=	110.0	nM	6.96	Antiproliferative activity against human SH-SY5Y cells harboring ALK F1174L muta...	34237620
NCI-H2228	IC50	=	130.0	nM	6.89	Antiproliferative activity against human NCI-H2228 cells harboring EML4/ALK L119...	34237620
A549	IC50	=	460.0	nM	6.34	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34237620
MDA-MB-231	IC50	=	460.0	nM	6.34	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	34237620
HepG2	IC50	=	640.0	nM	6.19	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	34237620

PubMed	DOI	Target Context	# Activities
34237620	10.1016/j.ejmech.2021.113672	MDA-MB-231	28
34237620	10.1016/j.ejmech.2021.113672	SH-SY5Y	26
34237620	10.1016/j.ejmech.2021.113672	ALK tyrosine kinase receptor	20
34237620	10.1016/j.ejmech.2021.113672	Unchecked	6
34237620	10.1016/j.ejmech.2021.113672	ADMET	6
34237620	10.1016/j.ejmech.2021.113672	A549	3
34237620	10.1016/j.ejmech.2021.113672	Histone deacetylase 1	3
34237620	10.1016/j.ejmech.2021.113672	HepG2	3
34237620	10.1016/j.ejmech.2021.113672	NCI-H2228	3
34237620	10.1016/j.ejmech.2021.113672	Histone deacetylase	2
34237620	10.1016/j.ejmech.2021.113672	Histone deacetylase 2	1
34237620	10.1016/j.ejmech.2021.113672	Histone deacetylase 6	1
34237620	10.1016/j.ejmech.2021.113672	Insulin-like growth factor 1 receptor	1
34237620	10.1016/j.ejmech.2021.113672	Insulin receptor	1
34237620	10.1016/j.ejmech.2021.113672	Fibroblast growth factor receptor	1

Data from ChEMBL 36 via Core Engine