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Compound Detail

CHEMBL247376

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NCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2C(F)(F)F)CC1

Basic Information

ChEMBL ID CHEMBL247376
Phase Preclinical
Structure Type MOL
InChI Key VPIUEXVYBNHQDD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
5.07
ALogP
5
HBA
3
HBD
75.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClF3N5
MW 413.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type IC50 = 640.0 nM 6.19 Inhibition of PKCtheta by FP assay 17055721

Literature References

PubMed DOI Target Context # Activities
17055721 10.1016/j.bmcl.2006.09.056 Protein kinase C theta type 1

Data from ChEMBL 36 via Core Engine