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Compound Detail

CHEMBL259551

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Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259551
Phase Preclinical
Structure Type MOL
InChI Key XVECMUKVOMUNLE-UHFFFAOYSA-N
5
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.92
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H13N7
MW 327.35
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 6.48
Ki 6 meas. best 6.51
Kd 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 6.51 6.51 310.0 1
Mitogen-activated protein kinase 3
CHEMBL3385
 Ki 6.51 6.51 310.0 2
Mitogen-activated protein kinase 1
CHEMBL4040
 Ki 6.51 6.51 310.0 2
Unchecked
CHEMBL612545
 Ki 6.51 6.51 310.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 6.48 6.04 330.0 3
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 6.29 6.29 510.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 Kd 6.07 6.07 850.0 1
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5400.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 4.49 4.49 32500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 3 Ki = 310.0 nM 6.51 Inhibition of ERK1 18077363
Mitogen-activated protein kinase 1 Ki = 310.0 nM 6.51 Inhibition of ERK2 18077363
Mitogen-activated protein kinase 3 Ki = 310.0 nM 6.51 Binding affinity to ERK1 18077363
Mitogen-activated protein kinase 1 Ki = 310.0 nM 6.51 Binding affinity to ERK2 18077363
Mitogen-activated protein kinase 14 Ki = 310.0 nM 6.51 Inhibition of p38alpha 18077363
Unchecked Ki = 310.0 nM 6.51 Inhibition of TNF-beta-induced AP1 activation in mink Mv1Lu epithelial cells 18077363
Mitogen-activated protein kinase 1 IC50 = 330.0 nM 6.48 Inhibition of human recombinant ERK2 37722288
Mitogen-activated protein kinase 3 IC50 = 510.0 nM 6.29 Inhibition of human recombinant ERK1 37722288
Mitogen-activated protein kinase 1 Kd = 850.0 nM 6.07 Binding affinity to ERK2 (unknown origin) by isothermal titration calorimetry 23419007
Mitogen-activated protein kinase 1 IC50 = 1200.0 nM 5.92 Inhibition of phosphorylated ERK2 (unknown origin) using myelin basic protein as... 28740606
Mitogen-activated protein kinase 1 IC50 = 1900.0 nM 5.72 Inhibitory activity against human ERK2 16242327
Unchecked IC50 = 5400.0 nM 5.27 Inhibition of inactive form of human Insulin receptor (978 to 1283 residues) C98... 23935097
Insulin-like growth factor 1 receptor IC50 = 32500.0 nM 4.49 Inhibition of inactive form of IGF-1R (unknown origin) kinase domain incubated f... 23935097

Literature References

PubMed DOI Target Context # Activities
23935097 10.1074/jbc.m113.505032 Unchecked 5
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
18077363 10.1073/pnas.0708800104 Mitogen-activated protein kinase 3 3
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase 4 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
18077363 10.1073/pnas.0708800104 Mitogen-activated protein kinase 1 2

Data from ChEMBL 36 via Core Engine