Compound Detail

CHEMBL2441273

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2441273
Phase	Preclinical
Structure Type	MOL
InChI Key	DPRNXTSMYVCYLJ-XUTJKUGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

459.6

MW (Da)

5.70

ALogP

HBA

HBD

83.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H29N5OS
MW	459.62
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.29

Activity Summary

IC50 13 meas. best 8.4

Ki 3 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	9.2	9.2	0.6	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	8.4	8.4	4.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.4	7.4	39.8	1
PBMC CHEMBL613107	IC50	7.3	7.3	50.1	1
Tyrosine-protein kinase TXK CHEMBL4367	IC50	7.1	7.1	79.4	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.9	6.9	125.9	1
Insulin receptor CHEMBL1981	IC50	6.8	6.8	158.5	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	6.8	6.8	158.5	1
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	IC50	6.7	6.7	199.5	1
Tyrosine-protein kinase Tec CHEMBL4246	IC50	6.6	6.6	251.2	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	6.5	6.5	316.2	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	6.4	6.4	398.1	1
Aurora kinase B CHEMBL2185	IC50	6.4	6.4	398.1	1
Aurora kinase B CHEMBL2185	Ki	6.4	6.4	398.1	1
Epidermal growth factor receptor CHEMBL203	IC50	6.2	6.2	631.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	Ki	=	0.631	nM	9.2	Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as ...	24900590
Interleukin-1 receptor-associated kinase 4	IC50	=	3.981	nM	8.4	Inhibition of IRAK4 (unknown origin)	24900590
Proto-oncogene tyrosine-protein kinase Src	IC50	=	39.81	nM	7.4	Inhibition of Src (unknown origin)	24900590
PBMC	IC50	=	50.12	nM	7.3	Inhibition of cytostim-induced IFNgamma production in human PBMC treated 1 hr be...	24900590
Tyrosine-protein kinase TXK	IC50	=	79.43	nM	7.1	Inhibition of TXK (unknown origin)	24900590
Tyrosine-protein kinase Lck	Ki	=	100.0	nM	7.0	Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substra...	24900590
Tyrosine-protein kinase Lck	IC50	=	125.89	nM	6.9	Inhibition of LCK (unknown origin)	24900590
Insulin receptor	IC50	=	158.49	nM	6.8	Inhibition of IR (unknown origin)	24900590
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	158.49	nM	6.8	Inhibition of Bmx (unknown origin)	24900590
Calcium/calmodulin-dependent protein kinase kinase 2	IC50	=	199.53	nM	6.7	Inhibition of CAMKK2 (unknown origin)	24900590
Tyrosine-protein kinase Tec	IC50	=	251.19	nM	6.6	Inhibition of Tec (unknown origin)	24900590
Tyrosine-protein kinase BTK	IC50	=	316.23	nM	6.5	Inhibition of Btk (unknown origin)	24900590
Aurora kinase B	IC50	=	398.11	nM	6.4	Inhibition of Aurora-B (unknown origin)	24900590
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	398.11	nM	6.4	Inhibition of LRRK2 (unknown origin)	24900590
Aurora kinase B	Ki	=	398.11	nM	6.4	Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 12...	24900590
Epidermal growth factor receptor	IC50	=	630.96	nM	6.2	Inhibition of EGFR (unknown origin)	24900590

Literature References

PubMed	DOI	Target Context	# Activities
24900590	10.1021/ml400206q	Aurora kinase B	2
24900590	10.1021/ml400206q	Tyrosine-protein kinase Lck	2
24900590	10.1021/ml400206q	Epidermal growth factor receptor	1
24900590	10.1021/ml400206q	Leucine-rich repeat serine/threonine-protein kinase 2	1
24900590	10.1021/ml400206q	Tyrosine-protein kinase BTK	1
24900590	10.1021/ml400206q	Tyrosine-protein kinase Tec	1
24900590	10.1021/ml400206q	Calcium/calmodulin-dependent protein kinase kinase 2	1
24900590	10.1021/ml400206q	Insulin receptor	1
24900590	10.1021/ml400206q	Cytoplasmic tyrosine-protein kinase BMX	1
24900590	10.1021/ml400206q	Tyrosine-protein kinase TXK	1
24900590	10.1021/ml400206q	Proto-oncogene tyrosine-protein kinase Src	1
24900590	10.1021/ml400206q	Interleukin-1 receptor-associated kinase 4	1
24900590	10.1021/ml400206q	Tyrosine-protein kinase ITK/TSK	1
24900590	10.1021/ml400206q	PBMC	1

Data from ChEMBL 36 via Core Engine