Compound Detail

CHEMBL256961

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Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL256961
Phase	Preclinical
Structure Type	MOL
InChI Key	SZFYZDIPRMLBDC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

327.8

MW (Da)

3.21

ALogP

HBA

HBD

54.2

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18ClN5
MW	327.82
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.60

Activity Summary

IC50 13 meas. best 8.05

Kd 13 meas. best 10.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	10.44	9.78	0.0	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	10.03	8.935	0.1	8
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Kd	8.47	8.47	3.4	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	8.05	8.0	9.0	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.98	7.98	10.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.66	7.66	22.0	1
Unchecked CHEMBL612545	IC50	7.66	7.66	22.0	2
Tyrosine-protein kinase Blk CHEMBL2250	IC50	7.39	7.39	40.7	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.17	7.17	67.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Kd	6.82	6.82	150.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.78	6.78	167.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	6.23	6.23	588.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	IC50	5.83	5.83	1480.0	1
SRSF protein kinase 1 CHEMBL4375	IC50	5.12	5.12	7670.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	29.5	mL.min-1.g-1	Homo sapiens
CL	78.1	mL.min-1.g-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	0.036	nM	10.44	Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.093	nM	10.03	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Unchecked	Kd	=	0.31	nM	9.51	Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.4	nM	9.4	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Unchecked	Kd	=	0.41	nM	9.39	Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.61	nM	9.21	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.64	nM	9.19	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1.2	nM	8.92	Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa...	-
Interleukin-1 receptor-associated kinase 4	Kd	=	3.4	nM	8.47	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	3.4	nM	8.47	Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	5.0	nM	8.3	Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	9.0	nM	8.05	Inhibition of IRAK4	18501603
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	10.5	nM	7.98	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Receptor-type tyrosine-protein kinase FLT3	Kd	=	11.0	nM	7.96	Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	11.2	nM	7.95	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Unchecked	IC50	=	22.0	nM	7.66	HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ...	-
Unchecked	IC50	=	22.0	nM	7.66	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	22.0	nM	7.66	AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin E...	-
Tyrosine-protein kinase Blk	IC50	=	40.7	nM	7.39	HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ...	-
Platelet-derived growth factor receptor beta	IC50	=	67.0	nM	7.17	IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ...	-

Literature References

PubMed	DOI	Target Context	# Activities
18501603	10.1016/j.bmcl.2008.04.042	ADMET	2
18501603	10.1016/j.bmcl.2008.04.042	Interleukin-1 receptor-associated kinase 4	1
18501603	10.1016/j.bmcl.2008.04.042	Interleukin-1 receptor-associated kinase 1	1
18501603	10.1016/j.bmcl.2008.04.042	PBMC	1
18501603	10.1016/j.bmcl.2008.04.042	Cytochrome P450 3A4	1
18501603	10.1016/j.bmcl.2008.04.042	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine