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Compound Detail

CHEMBL491238

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O=C(Nc1cnc(Cl)nc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491238
Phase Preclinical
Structure Type MOL
InChI Key AMTNQPFTJJDLTI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.2
MW (Da)
5.94
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10Cl2F3N5O2
MW 468.22
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.59

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 6.54 6.54 285.0 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 = 20.0 nM 7.7 Inhibition of c-kit 18723346
Unchecked IC50 = 285.0 nM 6.54 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