Compound Detail

CHEMBL405130

WHI-P131

Phase I

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Phase I

COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL405130
Name	WHI-P131
Phase	Phase I
Structure Type	MOL
InChI Key	HOZUXBLMYUPGPZ-UHFFFAOYSA-N

Known Names

Janex 1 JANEX-1 Whi-p131

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Mechanisms

Molecular Properties

297.3

MW (Da)

3.10

ALogP

HBA

HBD

76.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C16H15N3O3
MW	297.31
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-0.50

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Tyrosine-protein kinase JAK3 inhibitor	INHIBITOR	Tyrosine-protein kinase JAK3	✓	✓

Activity Summary

Kd 11 meas. best 5.97

IC50 8 meas. best 6.14

EC50 2 meas. best 5.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.14	6.14	720.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	5.97	5.97	1069.0	1
Epidermal growth factor receptor CHEMBL203	Kd	5.93	5.93	1163.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	5.88	5.88	1313.0	1
RAW CHEMBL614631	IC50	5.85	5.85	1400.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.82	5.725	1525.0	2
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	5.81	5.81	1542.0	1
L929 CHEMBL612267	IC50	5.77	5.305	1700.0	2
ALK tyrosine kinase receptor CHEMBL4247	IC50	5.62	5.62	2400.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	5.58	5.58	2634.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.55	5.55	2800.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	5.36	5.36	4373.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	Kd	5.23	5.23	5898.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	5.23	5.23	5939.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.04	5.04	9100.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	4.66	4.66	21887.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	4.54	4.54	28651.0	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Kd	4.47	4.47	34145.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	720.0	nM	6.14	Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b...	26874741
AP2-associated protein kinase 1	Kd	=	1069.0	nM	5.97	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Epidermal growth factor receptor	Kd	=	1163.0	nM	5.93	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1313.0	nM	5.88	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
RAW	IC50	=	1400.0	nM	5.85	Inhibition of LPS-induced nitric oxide production in mouse RAW 264.7 cells asses...	18024136
NON-PROTEIN TARGET	EC50	=	1525.0	nM	5.82	Antiproliferative activity against mouse medulloblastoma cells harboring heteroz...	17417631
Uncharacterized protein FLJ45252	Kd	=	1542.0	nM	5.81	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
L929	IC50	=	1700.0	nM	5.77	Inhibition of LPS-induced nitric oxide production in mouse L929 cells assessed a...	18024136
NON-PROTEIN TARGET	EC50	=	2346.0	nM	5.63	Antiproliferative activity against mouse neural precursor cells by MTT assay	17417631
ALK tyrosine kinase receptor	IC50	=	2400.0	nM	5.62	Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after...	21515061
Serine/threonine-protein kinase 10	Kd	=	2634.0	nM	5.58	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Vascular endothelial growth factor receptor 2	IC50	=	2800.0	nM	5.55	Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr...	26874741
STE20-like serine/threonine-protein kinase	Kd	=	4373.0	nM	5.36	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Receptor-interacting serine/threonine-protein kinase 2	Kd	=	5939.0	nM	5.23	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Ribosomal protein S6 kinase alpha-6	Kd	=	5898.0	nM	5.23	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase JAK3	IC50	=	9100.0	nM	5.04	Inhibition of JAK3 in KL-2 EBV-transformed human lymphoblastoid B cells by immun...	-
L929	IC50	=	14500.0	nM	4.84	Inhibition of LPS-induced TNFalpha production in mouse L929 cells after 4 hrs by...	18024136
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	21887.0	nM	4.66	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-G-associated kinase	Kd	=	28651.0	nM	4.54	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Interleukin-1 receptor-associated kinase 4	Kd	=	34145.0	nM	4.47	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
18024136	10.1016/j.bmc.2007.10.066	Mus musculus	17
18024136	10.1016/j.bmc.2007.10.066	RAW	7
29191878	10.1126/science.aan4368	Unchecked	5
18024136	10.1016/j.bmc.2007.10.066	L929	5
17417631	10.1038/nchembio873	NON-PROTEIN TARGET	4
18024136	10.1016/j.bmc.2007.10.066	HT-29	2
14593182	10.1126/science.1087061	NON-PROTEIN TARGET	1
29191878	10.1126/science.aan4368	Mitogen-activated protein kinase kinase kinase 20	1
-	10.1039/C0MD00115E	Tyrosine-protein kinase JAK3	1
-	10.1039/C0MD00115E	Vascular endothelial growth factor receptor 2	1
-	10.1039/C0MD00115E	Vascular endothelial growth factor receptor 1	1
-	10.1039/C0MD00115E	Receptor tyrosine-protein kinase erbB-2	1
-	10.1039/C0MD00115E	Epidermal growth factor receptor	1
21515061	10.1016/j.bmc.2011.04.008	ALK tyrosine kinase receptor	1
17417631	10.1038/nchembio873	Unchecked	1
14593182	10.1126/science.1087061	T-cell	1
14593182	10.1126/science.1087061	Tyrosine-protein kinase JAK1	1
14593182	10.1126/science.1087061	Tyrosine-protein kinase JAK2	1
14593182	10.1126/science.1087061	Unchecked	1
14593182	10.1126/science.1087061	HFF	1

Data from ChEMBL 36 via Core Engine