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Compound Detail

CHEMBL488984

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Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1

Basic Information

ChEMBL ID CHEMBL488984
Phase Preclinical
Structure Type MOL
InChI Key JQQIXSUDXIHIJC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.8
MW (Da)
4.87
ALogP
7
HBA
3
HBD
119.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClF3N6O2
MW 448.79
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit IC50 = 1.0 nM 9.0 Inhibition of c-kit 18723346
Unchecked IC50 = 15.0 nM 7.82 Inhibition of p38 18723346

Literature References

PubMed DOI Target Context # Activities
18723346 10.1016/j.bmcl.2008.07.111 Unchecked 2
18723346 10.1016/j.bmcl.2008.07.111 Mast/stem cell growth factor receptor Kit 1

Data from ChEMBL 36 via Core Engine