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Compound Detail

CHEMBL58627

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Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58627
Phase Preclinical
Structure Type MOL
InChI Key YBGDFSNTQAQYRD-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

306.2
MW (Da)
3.16
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.72
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 C13H9Cl2N5
MW 306.16
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.68 6.68 210.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 6.68 6.68 210.0 1
Biotin carboxylase
CHEMBL4523221
 IC50 6.5 6.5 320.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.52 5.52 3000.0 2
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 4.8 4.74 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 210.0 nM 6.68 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
Proto-oncogene tyrosine-protein kinase Src IC50 = 210.0 nM 6.68 Ability to prevent phosphorylation of avian c-Src TK 11384237
Biotin carboxylase IC50 = 320.0 nM 6.5 Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biot... 31306011
Fibroblast growth factor receptor 1 IC50 = 3000.0 nM 5.52 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
Fibroblast growth factor receptor 1 IC50 = 3000.0 nM 5.52 Ability to prevent phosphorylation of human fibroblast growth factor receptor 1 11384237
Platelet-derived growth factor receptor beta IC50 = 16000.0 nM 4.8 Ability to prevent phosphorylation of isolated mouse PDGF receptor beta 11384237
Platelet-derived growth factor receptor beta IC50 = 21000.0 nM 4.68 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616

Literature References

PubMed DOI Target Context # Activities
7265125 10.1021/jm00136a006 Rattus norvegicus 7
31306011 10.1021/acs.jmedchem.9b00625 Escherichia coli 7
31306011 10.1021/acs.jmedchem.9b00625 Pseudomonas aeruginosa 3
11063616 10.1021/jm000161d Fibroblast growth factor receptor 1 1
11063616 10.1021/jm000161d Platelet-derived growth factor receptor beta 1
11063616 10.1021/jm000161d Proto-oncogene tyrosine-protein kinase Src 1
11384237 10.1021/jm0004291 Platelet-derived growth factor receptor beta 1
11384237 10.1021/jm0004291 Fibroblast growth factor receptor 1 1
11384237 10.1021/jm0004291 Proto-oncogene tyrosine-protein kinase Src 1
31306011 10.1021/acs.jmedchem.9b00625 Biotin carboxylase 1
31306011 10.1021/acs.jmedchem.9b00625 Acinetobacter baumannii 1
31306011 10.1021/acs.jmedchem.9b00625 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine