Bioactivity Information

Brief Information of the Compound and Protein

Compound Name

Compound Info

(R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine

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PubChem ID

CID: 11626560

SID: 16729581

Canonical SMILES	C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl Show/Hide
Compound Formula	C21H22Cl2FN5O

Compound Structure

Protein Name

Protein Info

ALK tyrosine kinase receptor

Protein Classification

Enzyme

Kinase

Protein Kinase

TKL protein kinase group

TKL protein kinase STKR family

TKL protein kinase STKR Type 1 subfamily

Uniprot ID

Q9UM73

Gene Name

ALK

Table of Molecular Bioactivities Related to the Compound and Protein

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	6
1	GI50 = 150 nM	TI LI LO TS
2	GI50 = 320 nM	TI LI LO TS
3	GI50 = 430 nM	TI LI LO TS
4	GI50 = 590 nM	TI LI LO TS
5	IC50 = 150.8 nM	TI LI LO TS
6	IC50 = 260 nM	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 37 nM	TI LI LO TS
CL000300	Karpas-299 Cell Line Info	Homo sapiens (Human)	3
1	IC50 = 20 nM	TI LI LO TS
2	IC50 = 62 nM	TI LI LO TS
3	IC50 = 110 nM	TI LI LO TS
CL000320	NCI-H3122 Cell Line Info	Homo sapiens (Human)	4
1	IC50 = 108 nM	TI LI LO TS
2	IC50 = 261 nM	TI LI LO TS
3	IC50 = 623 nM	TI LI LO TS
4	IC50 = 838 nM	TI LI LO TS
CL000035	NIH 3T3 Cell Line Info	Mus musculus (Mouse)	9
1	IC50 = 80 nM	TI LI LO TS
2	IC50 = 165 nM	TI LI LO TS
3	IC50 = 478 nM	TI LI LO TS
4	IC50 = 605 nM	TI LI LO TS
5	IC50 = 626 nM	TI LI LO TS
6	IC50 = 843 nM	TI LI LO TS
7	IC50 = 1026 nM	TI LI LO TS
8	IC50 = 1148 nM	TI LI LO TS
9	IC50 = 3039 nM	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	4
1	IC50 = 34.5 nM	TI LI LO TS
2	IC50 = 1035 nM	TI LI LO TS
3	IC50 = 1066 nM	TI LI LO TS
4	IC50 = 1540 nM	TI LI LO TS

Biochemical Assays

1	EC50 = 0.47 nM
2	IC50 = 0.64 nM
3	IC50 < 1 nM
4	IC50 = 2.47 nM
5	IC50 = 2.6 nM
6	IC50 = 3.33 nM
7	IC50 = 4.5 nM
8	IC50 = 4.66 nM
9	IC50 = 5.012 nM
10	IC50 = 7 nM
11	IC50 = 10.5 nM
12	IC50 = 12 nM
13	IC50 = 13 nM
14	IC50 = 13.7 nM
15	IC50 = 16 nM
16	IC50 = 20 nM
17	IC50 = 23.6 nM
18	IC50 = 24 nM
19	IC50 = 25 nM
20	IC50 = 28 nM
21	IC50 = 30 nM
22	IC50 = 32 nM
23	IC50 = 52 nM
24	IC50 = 71.6 nM
25	IC50 = 73.6 nM
26	IC50 = 77.8 nM
27	IC50 = 122 nM
28	IC50 = 148 nM
29	IC50 = 200 nM
30	IC50 = 353 nM
31	IC50 = 355 nM
32	IC50 = 600 nM
33	IC50 = 891 nM
34	IC50 = 972 nM
35	IC50 > 9000 nM
36	Kd = 3.3 nM
37	Kd = 4.4 nM
38	Ki = 0.74 nM
39	Ki = 8.2 nM

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han