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Compound Detail

CHEMBL2058538

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CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058538
Phase Preclinical
Structure Type MOL
InChI Key JQOIRTDBHMDWMT-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
2.39
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N5
MW 277.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.07

Activity Summary

IC50 12 meas. best 8.1
EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.1 6.9888 8.0 8
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.28 6.245 520.0 2
HCT-116
CHEMBL394
 EC50 5.62 5.62 2400.0 1
TPC1
CHEMBL613836
 EC50 5.48 5.48 3300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.35 5.325 4500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 8.0 nM 8.1 Inhibition of RET by commercial radiometric assay 22559926
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.0 nM 7.85 Inhibition of human Ret Y791F mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 54.0 nM 7.27 Inhibition of human Ret S891A mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 56.5 nM 7.25 Inhibition of recombinant RET (unknown origin) using poly (Glu,Tyr) 4:1 substrat... 28404375
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 57.0 nM 7.24 Inhibition of human Ret M918T mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 75.0 nM 7.12 Inhibition of human Ret G691S mutant by radiometric assay in presence of [gamma-... 26652860
Tyrosine-protein kinase ABL1 IC50 = 520.0 nM 6.28 Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a... 26562217
Tyrosine-protein kinase ABL1 IC50 = 610.0 nM 6.21 Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos... 26562217
HCT-116 EC50 = 2400.0 nM 5.62 Antiproliferative activity against human HCT116 cells 22559926
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2650.0 nM 5.58 Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 3130.0 nM 5.5 Inhibition of human Ret V804L mutant by radiometric assay in presence of [gamma-... 26652860
TPC1 EC50 = 3300.0 nM 5.48 Antiproliferative activity against human TPC1 cells 22559926
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ... 26562217
NON-PROTEIN TARGET IC50 = 5020.0 nM 5.3 Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs... 26562217

Literature References

PubMed DOI Target Context # Activities
26652860 10.1021/acs.jmedchem.5b01522 Proto-oncogene tyrosine-protein kinase receptor Ret 23
22559926 10.1021/jm3003944 Proto-oncogene tyrosine-protein kinase receptor Ret 6
22559926 10.1021/jm3003944 TPC1 3
26652860 10.1021/acs.jmedchem.5b01522 TT 3
22559926 10.1021/jm3003944 HCT-116 3
26652860 10.1021/acs.jmedchem.5b01522 ADMET 3
26562217 10.1021/acs.jmedchem.5b01125 NON-PROTEIN TARGET 2
28404375 10.1016/j.bmcl.2017.03.088 Proto-oncogene tyrosine-protein kinase receptor Ret 2
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase ABL1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22559926 10.1021/jm3003944 Mitogen-activated protein kinase; ERK1/ERK2 2
22559926 10.1021/jm3003944 Ephrin type-A receptor 1 1
22559926 10.1021/jm3003944 Tyrosine-protein kinase Lck 1
22559926 10.1021/jm3003944 Vascular endothelial growth factor receptor 3 1
22559926 10.1021/jm3003944 Fibroblast growth factor receptor 1 1
22559926 10.1021/jm3003944 Tyrosine-protein kinase Fyn 1
22559926 10.1021/jm3003944 Ephrin type-A receptor 5 1
22559926 10.1021/jm3003944 Tyrosine-protein kinase ABL1 1
22559926 10.1021/jm3003944 Mitogen-activated protein kinase kinase kinase 9 1

Data from ChEMBL 36 via Core Engine