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Compound Detail

CHEMBL170724

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COc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170724
Phase Preclinical
Structure Type MOL
InChI Key BRUSFAZPHIPJRR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.80
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.80
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 C18H20N4O
MW 308.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.39

Activity Summary

IC50 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.1 7.1 79.4 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.1 6.51 80.0 2
Tyrosine-protein kinase ABL
CHEMBL2111414
 IC50 6.58 6.58 260.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.24 6.24 570.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.01 4.74 9800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 80.0 nM 7.1 Inhibition of p60 c-Src tyrosine kinase activity 11277535
Proto-oncogene tyrosine-protein kinase Src IC50 = 79.43 nM 7.1 Inhibition of c-Src 18722033
Tyrosine-protein kinase ABL IC50 = 260.0 nM 6.58 Inhibition of v-Abl tyrosine kinase activity 11277535
Epidermal growth factor receptor IC50 = 570.0 nM 6.24 Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 11277535
Proto-oncogene tyrosine-protein kinase Src IC50 = 1200.0 nM 5.92 Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1... 11277535
Plasmodium falciparum IC50 = 9800.0 nM 5.01 Antimalarial activity against Plasmodium falciparum FVO schizont infected in RBC... -
Plasmodium falciparum IC50 = 9800.0 nM 5.01 Antiparasite activity against Plasmodium falciparum assessed as inhibition of me... 30108688
Plasmodium falciparum IC50 = 63000.0 nM 4.2 Antimalarial activity against synchronised early trophozoite stage of Plasmodium... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00090K Apical membrane antigen 1 5
- 10.1039/C4MD00090K No relevant target 3
11277535 10.1016/s0960-894x(01)00079-8 Proto-oncogene tyrosine-protein kinase Src 2
- 10.1039/C4MD00090K Plasmodium falciparum 2
11277535 10.1016/s0960-894x(01)00079-8 Epidermal growth factor receptor 1
11277535 10.1016/s0960-894x(01)00079-8 Tyrosine-protein kinase ABL 1
18722033 10.1016/j.ejmech.2008.07.002 Proto-oncogene tyrosine-protein kinase Src 1
30108688 10.1039/C6MD00495D Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine