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Compound Detail

CHEMBL4538174

ERKi
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C[C@@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccc1

Basic Information

ChEMBL ID CHEMBL4538174
Name ERKi
Phase Preclinical
Structure Type MOL
InChI Key RAXZSEGXMBWYQK-SNVBAGLBSA-N
24
Targets
56
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.33
ALogP
4
HBA
4
HBD
102.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C16H17N5O2
MW 311.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.59

Activity Summary

IC50 28 meas. best 8.74
Kd 26 meas. best 8.82
EC50 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 3
CHEMBL3385
Kd 8.82 8.82 1.5 2
Mitogen-activated protein kinase 1
CHEMBL4040
IC50 8.74 6.9191 1.8 11
Mitogen-activated protein kinase 1
CHEMBL4040
Kd 8.32 8.32 4.8 2
Mitogen-activated protein kinase 15
CHEMBL5198
Kd 7.52 7.52 30.0 2
Unchecked
CHEMBL612545
EC50 7.5 7.26 32.0 2
TGF-beta receptor type-2
CHEMBL4267
Kd 7.27 7.27 54.0 2
Serine/threonine-protein kinase LATS2
CHEMBL5907
Kd 7.26 7.26 55.0 2
Rho-associated protein kinase 2
CHEMBL2973
Kd 7.09 7.09 82.0 2
Rho-associated protein kinase 1
CHEMBL3231
Kd 7.01 7.01 98.0 2
Beta-adrenergic receptor kinase 1
CHEMBL4079
Kd 6.96 6.96 110.0 2
Serine/threonine-protein kinase haspin
CHEMBL1075163
Kd 6.89 6.89 130.0 2
Serine/threonine-protein kinase ULK1
CHEMBL6006
Kd 6.85 6.85 140.0 2
G protein-coupled receptor kinase 3
CHEMBL1075166
Kd 6.85 6.85 140.0 2
Glycogen synthase kinase-3 alpha
CHEMBL2850
IC50 6.68 6.68 210.0 1
Mitogen-activated protein kinase 3
CHEMBL3385
IC50 6.67 5.92 214.0 2
Cyclin-dependent kinase 7
CHEMBL3055
Kd 6.64 6.64 230.0 2
Dual specificity protein kinase CLK4
CHEMBL4203
Kd 6.64 6.64 230.0 2
Serine/threonine-protein kinase Sgk1
CHEMBL2343
IC50 6.57 6.57 270.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
IC50 6.27 6.27 540.0 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
IC50 6.23 6.23 590.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
IC50 6.11 6.11 770.0 1
Cyclin-dependent kinase 2
CHEMBL301
IC50 6.1 6.1 790.0 1
Unchecked
CHEMBL612545
IC50 6.07 5.62 850.0 2
Serine/threonine-protein kinase 26
CHEMBL5941
IC50 6.06 6.06 880.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
IC50 6.03 6.03 940.0 1
cGMP-dependent protein kinase 2
CHEMBL2896
IC50 6.02 6.02 950.0 1
Cyclin-dependent kinase 5
CHEMBL4036
IC50 5.92 5.92 1200.0 1
Rho-associated protein kinase 1
CHEMBL3231
IC50 5.92 5.92 1200.0 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
IC50 5.85 5.85 1400.0 1
Rho-associated protein kinase 2
CHEMBL2973
IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 3 Kd = 1.5 nM 8.82 Affinity Biochemical interaction (KdELECT (DiscoverX)) EUB0000298b MAPK3 -
Mitogen-activated protein kinase 3 Kd = 1.5 nM 8.82 KinomeScan assay: inhibition of ERK1 -
Mitogen-activated protein kinase 1 IC50 = 1.8 nM 8.74 ERK Biochemical Assay -
Mitogen-activated protein kinase 1 IC50 = 4.0 nM 8.4 Invitrogen kinase screen (MAPK1) -
Mitogen-activated protein kinase 1 Kd = 4.8 nM 8.32 Affinity Biochemical interaction (KdELECT (DiscoverX)) EUB0000298b MAPK1 -
Mitogen-activated protein kinase 1 Kd = 4.8 nM 8.32 KinomeScan assay: inhibition of ERK2 -
Mitogen-activated protein kinase 15 Kd = 30.0 nM 7.52 Selectivity interaction (ScanMAX (DiscoverX)) EUB0000298b MAPK15 -
Mitogen-activated protein kinase 15 Kd = 30.0 nM 7.52 KinomeScan assay: inhibition of ERK8 -
Unchecked EC50 = 32.0 nM 7.5 NanoBRET (MAPK3, SGC Frankfurt) -
TGF-beta receptor type-2 Kd = 54.0 nM 7.27 KinomeScan assay: inhibition of TGFBR2 -
TGF-beta receptor type-2 Kd = 54.0 nM 7.27 Selectivity interaction (ScanMAX (DiscoverX)) EUB0000298b TGFBR2 -
Serine/threonine-protein kinase LATS2 Kd = 55.0 nM 7.26 KinomeScan assay: inhibition of LATS2 -
Serine/threonine-protein kinase LATS2 Kd = 55.0 nM 7.26 Selectivity interaction (ScanMAX (DiscoverX)) EUB0000298b LATS2 -
Rho-associated protein kinase 2 Kd = 82.0 nM 7.09 KinomeScan assay: inhibition of ROCK2 -
Rho-associated protein kinase 2 Kd = 82.0 nM 7.09 Selectivity interaction (ScanMAX (DiscoverX)) EUB0000298b ROCK2 -
Mitogen-activated protein kinase 1 IC50 = 91.0 nM 7.04 Anti-Proliferation assay: Colo 205 -
Unchecked EC50 = 95.0 nM 7.02 NanoBRET (MAPK1, SGC Frankfurt) -
Rho-associated protein kinase 1 Kd = 98.0 nM 7.01 KinomeScan assay: inhibition of ROCK1 -
Rho-associated protein kinase 1 Kd = 98.0 nM 7.01 Selectivity interaction (ScanMAX (DiscoverX)) EUB0000298b ROCK1 -
Beta-adrenergic receptor kinase 1 Kd = 110.0 nM 6.96 Selectivity interaction (ScanMAX (DiscoverX)) EUB0000298b ADRBK1 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507286 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507286 Unchecked 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507286 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507286 Mitogen-activated protein kinase 1 11
- 10.6019/CHEMBL4507286 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4507286 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507286 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507286 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4689842 HEK-293T 3
- 10.6019/CHEMBL4507286 Rho-associated protein kinase 2 3
- 10.6019/CHEMBL4507286 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507286 Beta-adrenergic receptor kinase 1 3
- 10.6019/CHEMBL4507286 ALK tyrosine kinase receptor 3

Data from ChEMBL 36 via Core Engine