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Compound Detail

CHEMBL5425418

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CNc1ncc2cc(-c3cc(F)ccc3F)c(=O)n(CCCCN)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425418
Phase Preclinical
Structure Type MOL
InChI Key VCZDFACOFNRTMG-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.52
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19F2N5O
MW 359.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

IC50 14 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 7.75 7.75 18.0 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 7.14 7.14 72.0 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 7.05 7.05 89.0 1
Ephrin type-A receptor 1
CHEMBL5810
 IC50 6.84 6.84 145.0 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.22 6.22 607.0 1
Ephrin type-B receptor 1
CHEMBL5072
 IC50 6.2 6.2 632.0 1
Ephrin type-A receptor 4
CHEMBL3988
 IC50 5.8 5.8 1600.0 1
Ephrin type-A receptor 2
CHEMBL2068
 IC50 5.68 5.68 2100.0 1
Ephrin type-A receptor 3
CHEMBL4954
 IC50 5.68 5.68 2100.0 1
Ephrin type-B receptor 3
CHEMBL4901
 IC50 4.74 4.74 18300.0 1
Ephrin type-B receptor 2
CHEMBL3290
 IC50 4.65 4.65 22600.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 4.63 4.63 23200.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 4.55 4.55 28100.0 1
Cyclin-G-associated kinase
CHEMBL4355
 IC50 4.47 4.47 33800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK3 IC50 = 18.0 nM 7.75 Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK... 37094449
Serine/threonine-protein kinase SIK1 IC50 = 72.0 nM 7.14 Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK... 37094449
Serine/threonine-protein kinase SIK2 IC50 = 89.0 nM 7.05 Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK... 37094449
Ephrin type-A receptor 1 IC50 = 145.0 nM 6.84 Inhibition of full length NanoLuc fused EPHA1 (unknown origin) transfected in HE... 37094449
Ephrin type-B receptor 4 IC50 = 607.0 nM 6.22 Inhibition of full length NanoLuc fused EPHB4 (unknown origin) transfected in HE... 37094449
Ephrin type-B receptor 1 IC50 = 632.0 nM 6.2 Inhibition of full length NanoLuc fused EPHB1 (unknown origin) transfected in HE... 37094449
Ephrin type-A receptor 4 IC50 = 1600.0 nM 5.8 Inhibition of full length NanoLuc fused EPHA4 (unknown origin) transfected in HE... 37094449
Ephrin type-A receptor 2 IC50 = 2100.0 nM 5.68 Inhibition of full length NanoLuc fused EPHA2 (unknown origin) transfected in HE... 37094449
Ephrin type-A receptor 3 IC50 = 2100.0 nM 5.68 Inhibition of full length NanoLuc fused EPHA3 (unknown origin) transfected in HE... 37094449
Ephrin type-B receptor 3 IC50 = 18300.0 nM 4.74 Inhibition of full length NanoLuc fused EPHB3 (unknown origin) transfected in HE... 37094449
Ephrin type-B receptor 2 IC50 = 22600.0 nM 4.65 Inhibition of full length NanoLuc fused EPHB2 (unknown origin) transfected in HE... 37094449
Mitogen-activated protein kinase 8 IC50 = 23200.0 nM 4.63 Inhibition of full length NanoLuc fused JNK1 (unknown origin) transfected in HEK... 37094449
Tyrosine-protein kinase ABL1 IC50 = 28100.0 nM 4.55 Inhibition of full length NanoLuc fused ABL1 (unknown origin) transfected in HEK... 37094449
Cyclin-G-associated kinase IC50 = 33800.0 nM 4.47 Inhibition of full length NanoLuc fused GAK (unknown origin) transfected in HEK2... 37094449

Literature References

PubMed DOI Target Context # Activities
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase SIK2 8
37094449 10.1016/j.ejmech.2023.115347 HCT-116 4
37094449 10.1016/j.ejmech.2023.115347 SK-OV-3 3
37094449 10.1016/j.ejmech.2023.115347 Tyrosine-protein kinase ABL1 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-B receptor 4 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-B receptor 2 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-A receptor 3 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-A receptor 1 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-A receptor 4 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-B receptor 3 2
37094449 10.1016/j.ejmech.2023.115347 Cyclin-G-associated kinase 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-B receptor 1 2
37094449 10.1016/j.ejmech.2023.115347 Mitogen-activated protein kinase 8 2
37094449 10.1016/j.ejmech.2023.115347 Ephrin type-A receptor 2 2
37094449 10.1016/j.ejmech.2023.115347 Ribosomal protein S6 kinase beta-1 2
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase SIK3 2
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase SIK1 2
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase 4 1
37094449 10.1016/j.ejmech.2023.115347 ADMET 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase 24 1

Data from ChEMBL 36 via Core Engine