Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5181237

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Brc1cccc(Nc2ncnc3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181237
Phase Preclinical
Structure Type MOL
InChI Key CGTJZAKCIVQOPI-UHFFFAOYSA-N
5
Targets
20
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

289.1
MW (Da)
3.46
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9BrN4
MW 289.14
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.33

Activity Summary

IC50 14 meas. best 8.52
Kd 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.52 8.1133 3.0 6
Epidermal growth factor receptor
CHEMBL203
 Kd 7.3 7.2133 50.0 3
Aurora kinase A
CHEMBL4722
 IC50 5.7 5.7 1990.0 3
Aurora kinase B/Inner centromere protein
CHEMBL3430907
 IC50 5.56 5.49 2770.0 2
Aurora kinase A
CHEMBL4722
 Kd 5.47 5.47 3400.0 1
Aurora kinase B
CHEMBL2185
 Kd 5.32 5.32 4800.0 2
A549
CHEMBL392
 IC50 4.69 4.69 20380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of EGFR L858R mutant phosphorylation (unknown origin) in the presence... 38199330
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of EGFR L858R mutant phosphorylation (unknown origin) preincubated fo... 38199330
Epidermal growth factor receptor IC50 = 3.76 nM 8.43 Inhibition of EGFR (unknown origin) by ADP-Glo kinase assay 33992931
Epidermal growth factor receptor IC50 = 3.76 nM 8.43 Inhibition of EGFR (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incuba... 34749202
Epidermal growth factor receptor IC50 = 3.76 nM 8.43 Inhibition of EGFR (unknown origin) using Poly(Glu, Tyr) as substrate incubated ... 32916311
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mut... 38199330
Epidermal growth factor receptor Kd = 67.0 nM 7.17 Binding affinity to wild type human EGFR partial length (R669 to V1011 residues)... 38199330
Epidermal growth factor receptor Kd = 67.0 nM 7.17 Binding affinity to DNA-tagged EGFR (unknown origin) expressed in bacterial syst... 34020340
Epidermal growth factor receptor IC50 = 449.0 nM 6.35 Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF3 cells a... 38199330
Aurora kinase A IC50 = 1990.0 nM 5.7 Inhibition of Aurora A (unknown origin) using kemptide as substrate incubated fo... 34020340
Aurora kinase A IC50 = 1990.0 nM 5.7 Inhibition of AURKA (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incub... 34749202
Aurora kinase A IC50 = 1990.0 nM 5.7 Inhibition of AURKA (unknown origin) in presence of ATP by ADP-Glo luminescent a... 32916311
Aurora kinase B/Inner centromere protein IC50 = 2770.0 nM 5.56 Inhibition of AURKB/INCENP (unknown origin) in the presence of ATP at Km concent... 38199330
Aurora kinase A Kd = 3400.0 nM 5.47 Binding affinity to DNA-tagged Aurora A (unknown origin) expressed in mammalian ... 34020340
Aurora kinase B/Inner centromere protein IC50 = 3800.0 nM 5.42 Inhibition of AURKB/INCENP (unknown origin) preincubated for 60 mins in the pres... 38199330
Aurora kinase B Kd = 4800.0 nM 5.32 Binding affinity to DNA-tagged Aurora B (unknown origin) expressed in mammalian ... 34020340
Aurora kinase B Kd = 4800.0 nM 5.32 Binding affinity to human partial length AURKB (D25 to A303 residues) expressed ... 38199330
A549 IC50 = 20380.0 nM 4.69 Anticancer activity against human A549 cells harboring KRAS mutant assessed as i... 38199330

Literature References

PubMed DOI Target Context # Activities
38199330 10.1016/j.bmcl.2024.129612 Epidermal growth factor receptor 6
34020340 10.1016/j.ejmech.2021.113495 Aurora kinase A 2
34020340 10.1016/j.ejmech.2021.113495 Epidermal growth factor receptor 2
38199330 10.1016/j.bmcl.2024.129612 Aurora kinase B/Inner centromere protein 2
33992931 10.1016/j.ejmech.2021.113523 Epidermal growth factor receptor 1
34020340 10.1016/j.ejmech.2021.113495 Aurora kinase B 1
34749202 10.1016/j.ejmech.2021.113963 Epidermal growth factor receptor 1
34749202 10.1016/j.ejmech.2021.113963 Aurora kinase A 1
32916311 10.1016/j.ejmech.2020.112783 Aurora kinase A 1
32916311 10.1016/j.ejmech.2020.112783 Epidermal growth factor receptor 1
38199330 10.1016/j.bmcl.2024.129612 Aurora kinase B 1
38199330 10.1016/j.bmcl.2024.129612 NCI-H1975 1
38199330 10.1016/j.bmcl.2024.129612 A549 1
38199330 10.1016/j.bmcl.2024.129612 Unchecked 1

Data from ChEMBL 36 via Core Engine