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Compound Detail

CHEMBL53753

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CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53753
Phase Preclinical
Structure Type MOL
InChI Key KFHMLBXBRCITHF-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.2
MW (Da)
3.57
ALogP
5
HBA
2
HBD
62.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12BrN5
MW 330.19
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.29

Activity Summary

IC50 12 meas. best 7.89
Kd 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.89 7.105 13.0 4
Activated CDC42 kinase 1
CHEMBL4599
 IC50 6.7 6.7 200.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 Kd 4.66 4.66 21900.0 1
Unchecked
CHEMBL612545
 IC50 4.47 4.47 34000.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 13.0 nM 7.89 Inhibition of autophosphorylation of epidermal growth factor receptor in A431 ce... 9513602
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Tested for inhibition of autophosphorylation in Epidermal growth factor receptor... 9191958
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human... 8627606
Activated CDC42 kinase 1 IC50 = 200.0 nM 6.7 Inhibition of ACK1 (unknown origin) 34735773
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 1700.0 nM 5.77 Inhibition of MNK1 20722422
Epidermal growth factor receptor IC50 = 13000.0 nM 4.89 Inhibition of EGF-dependent autophosphorylation of EGF-R in A431 cells 9513602
Unchecked Kd = 21900.0 nM 4.66 Binding constant for EphB2 tyrosine kinase 15456253
Unchecked IC50 = 34000.0 nM 4.47 Inhibition of EphB2 receptor tyrosine kinase in ELISA assay 15456253
Receptor tyrosine-protein kinase erbB-2 IC50 = 52000.0 nM 4.28 Inhibition of heregulin-dependent autophosphorylation of ErbB2 receptor in MDA-M... 9513602

Literature References

PubMed DOI Target Context # Activities
9513602 10.1021/jm970641d Mus musculus 9
9513602 10.1021/jm970641d MCF7 8
9513602 10.1021/jm970641d A-431 7
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
9513602 10.1021/jm970641d SK-OV-3 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
9513602 10.1021/jm970641d Epidermal growth factor receptor 3
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
8627606 10.1021/jm9508651 Epidermal growth factor receptor 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 4 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2

Data from ChEMBL 36 via Core Engine