Compound Detail

CHEMBL4849606

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4849606
Phase	Preclinical
Structure Type	MOL
InChI Key	RBYNLDMNBXNZMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.1

MW (Da)

4.99

ALogP

HBA

HBD

162.4

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.0	8.6633	1.0	3
Histone deacetylase 6 CHEMBL1865	IC50	8.17	8.17	6.7	1
Histone deacetylase 1 CHEMBL325	IC50	7.92	7.92	12.0	1
Histone deacetylase 2 CHEMBL1937	IC50	7.82	7.82	15.0	1
NCI-H2228 CHEMBL1075536	IC50	6.75	6.75	180.0	1
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	1
SH-SY5Y CHEMBL614910	IC50	6.47	6.47	340.0	1
MDA-MB-231 CHEMBL400	IC50	6.41	6.41	390.0	1
HepG2 CHEMBL395	IC50	6.04	6.04	910.0	1
A549 CHEMBL392	IC50	5.47	5.47	3420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	1.0	nM	9.0	Inhibition of ALK G1202R mutant (unknown origin)	34237620
ALK tyrosine kinase receptor	IC50	=	2.4	nM	8.62	Inhibition of ALK L1196M mutant (unknown origin)	34237620
ALK tyrosine kinase receptor	IC50	=	4.3	nM	8.37	Inhibition of ALK (unknown origin) preincubated for 10 mins followed by addition...	34237620
Histone deacetylase 6	IC50	=	6.7	nM	8.17	Inhibition of HDAC6 (unknown origin)	34237620
Histone deacetylase 1	IC50	=	12.0	nM	7.92	Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 resid...	34237620
Histone deacetylase 2	IC50	=	15.0	nM	7.82	Inhibition of HDAC2 (unknown origin)	34237620
NCI-H2228	IC50	=	180.0	nM	6.75	Antiproliferative activity against human NCI-H2228 cells harboring EML4/ALK L119...	34237620
Unchecked	IC50	=	220.0	nM	6.66	Antiproliferative activity against human SKNBE2 cells harboring wild type ALK as...	34237620
SH-SY5Y	IC50	=	340.0	nM	6.47	Antiproliferative activity against human SH-SY5Y cells harboring ALK F1174L muta...	34237620
MDA-MB-231	IC50	=	390.0	nM	6.41	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	34237620
HepG2	IC50	=	910.0	nM	6.04	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	34237620
A549	IC50	=	3420.0	nM	5.47	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34237620

PubMed	DOI	Target Context	# Activities
34237620	10.1016/j.ejmech.2021.113672	ALK tyrosine kinase receptor	5
34237620	10.1016/j.ejmech.2021.113672	A549	3
34237620	10.1016/j.ejmech.2021.113672	SH-SY5Y	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	Unchecked	3
34237620	10.1016/j.ejmech.2021.113672	NCI-H2228	3
34237620	10.1016/j.ejmech.2021.113672	MDA-MB-231	3
34237620	10.1016/j.ejmech.2021.113672	Histone deacetylase 2	1
34237620	10.1016/j.ejmech.2021.113672	Histone deacetylase 6	1

Data from ChEMBL 36 via Core Engine