Compound Detail

CHEMBL1235786

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COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1235786
Phase	Preclinical
Structure Type	MOL
InChI Key	NMJMRSQTDLRCRQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

535.7

MW (Da)

5.20

ALogP

HBA

HBD

119.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H33N5O4S
MW	535.67
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.03

Activity Summary

IC50 21 meas. best 7.68

Kd 14 meas. best 7.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.68	7.68	21.0	1
ALK tyrosine kinase receptor CHEMBL4247	Kd	7.68	7.68	21.0	1
Dual specificity protein kinase TTK CHEMBL3983	Kd	7.57	7.57	27.0	2
Leukocyte tyrosine kinase receptor CHEMBL5627	Kd	7.54	7.54	29.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	7.54	7.54	29.0	1
Dual specificity protein kinase TTK CHEMBL3983	IC50	7.43	6.4	37.5	5
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	6.55	6.55	280.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	6.55	6.55	280.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	6.36	6.36	440.0	1
Focal adhesion kinase 1 CHEMBL2695	Kd	6.36	6.36	440.0	1
Insulin receptor CHEMBL1981	IC50	6.33	6.33	470.0	1
Insulin receptor CHEMBL1981	Kd	6.33	6.33	470.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.12	6.12	750.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Kd	6.12	6.12	750.0	1
Cyclin-G-associated kinase CHEMBL4355	IC50	5.96	5.96	1100.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	5.96	5.96	1100.0	1
Insulin receptor-related protein CHEMBL5483	IC50	5.92	5.92	1200.0	1
Insulin receptor-related protein CHEMBL5483	Kd	5.92	5.92	1200.0	1
BT-549 CHEMBL614072	IC50	5.76	5.76	1730.0	1
MDA-MB-468 CHEMBL614335	IC50	5.73	5.73	1850.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	5.72	5.72	1900.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.72	5.72	1900.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	IC50	5.58	5.58	2600.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	5.58	5.58	2600.0	1
CAL-51 CHEMBL1075411	IC50	5.54	5.54	2920.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Kd	5.54	5.54	2900.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	5.54	5.54	2900.0	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	5.51	5.51	3100.0	1
Activated CDC42 kinase 1 CHEMBL4599	Kd	5.51	5.51	3100.0	1
Unchecked CHEMBL612545	IC50	5.51	5.51	3100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	Kd	=	21.0	nM	7.68	Binding affinity to ALK (unknown origin) assessed as dissociation constant by Am...	20383151
ALK tyrosine kinase receptor	IC50	=	21.0	nM	7.68	Selectivity interaction (Enzymatic assay) EUB0000609a ALK	-
Dual specificity protein kinase TTK	Kd	=	27.0	nM	7.57	Affinity Biochemical interaction (Ambit Competition binding assay) EUB0000609a T...	-
Dual specificity protein kinase TTK	Kd	=	27.0	nM	7.57	Binding affinity to Mps1 (unknown origin) assessed as dissociation constant by A...	20383151
Leukocyte tyrosine kinase receptor	IC50	=	29.0	nM	7.54	Selectivity interaction (Enzymatic assay) EUB0000609a LTK	-
Leukocyte tyrosine kinase receptor	Kd	=	29.0	nM	7.54	Binding affinity to LTK (unknown origin) assessed as dissociation constant by Am...	20383151
Dual specificity protein kinase TTK	IC50	=	37.5	nM	7.43	TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified...	-
Protein-tyrosine kinase 2-beta	Kd	=	280.0	nM	6.55	Binding affinity to PYK2 (unknown origin) assessed as dissociation constant by A...	20383151
Protein-tyrosine kinase 2-beta	IC50	=	280.0	nM	6.55	Selectivity interaction (Enzymatic assay) EUB0000609a PTK2B	-
Dual specificity protein kinase TTK	IC50	=	367.0	nM	6.43	Inhibition of N-terminal 6xHis-tagged human Mps1 expressed in Escherichia coli B...	20383151
Focal adhesion kinase 1	Kd	=	440.0	nM	6.36	Binding affinity to FAK (unknown origin) assessed as dissociation constant by Am...	20383151
Focal adhesion kinase 1	IC50	=	440.0	nM	6.36	Selectivity interaction (Enzymatic assay) EUB0000609a PTK2	-
Insulin receptor	IC50	=	470.0	nM	6.33	Selectivity interaction (Enzymatic assay) EUB0000609a INSR	-
Insulin receptor	Kd	=	470.0	nM	6.33	Binding affinity to INSR (unknown origin) assessed as dissociation constant by A...	20383151
Dual specificity protein kinase TTK	IC50	=	650.0	nM	6.19	Affinity Phenotypic Cellular interaction (Immunoblot activity assay (using LAP-M...	-
Dual specificity protein kinase TTK	IC50	=	650.0	nM	6.19	Inhibition of wild-type LAP-tagged Mps1 (unknown origin) expressed in human U2OS...	20383151
Insulin-like growth factor 1 receptor	IC50	=	750.0	nM	6.12	Selectivity interaction (Enzymatic assay) EUB0000609a IGF1R	-
Insulin-like growth factor 1 receptor	Kd	=	750.0	nM	6.12	Binding affinity to IGF1R (unknown origin) assessed as dissociation constant by ...	20383151
Cyclin-G-associated kinase	IC50	=	1100.0	nM	5.96	Selectivity interaction (Enzymatic assay) EUB0000609a GAK	-
Cyclin-G-associated kinase	Kd	=	1100.0	nM	5.96	Binding affinity to GAK (unknown origin) assessed as dissociation constant by Am...	20383151

Literature References

PubMed	DOI	Target Context	# Activities
20383151	10.1038/nchembio.345	U2OS	20
20383151	10.1038/nchembio.345	Unchecked	13
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
20383151	10.1038/nchembio.345	HCT-116	12
20383151	10.1038/nchembio.345	Dual specificity protein kinase TTK	10
-	10.6019/CHEMBL4689842	HEK-293T	9
-	10.6019/CHEMBL4689842	U2OS	7
28259529	10.1016/j.bmc.2017.02.030	Dual specificity protein kinase TTK	7
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.6019/CHEMBL4689842	Fibroblast	5
20383151	10.1038/nchembio.345	HeLa S3	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
20383151	10.1038/nchembio.345	TERT-RPE1	4
20383151	10.1038/nchembio.345	Aurora kinase B	3
20383151	10.1038/nchembio.345	HeLa	3
20383151	10.1038/nchembio.345	A549	3
-	10.6019/CHEMBL5212743	Protein-tyrosine kinase 2-beta	2
-	10.6019/CHEMBL5212743	Leukocyte tyrosine kinase receptor	2
-	10.6019/CHEMBL5212743	Insulin receptor-related protein	2

Data from ChEMBL 36 via Core Engine