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Compound Detail

CHEMBL246174

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NCC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+](=O)[O-])CC1

Basic Information

ChEMBL ID CHEMBL246174
Phase Preclinical
Structure Type MOL
InChI Key IZUBUBBDKDIPKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
4.79
ALogP
8
HBA
3
HBD
119.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F3N6O2S
MW 470.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type IC50 = 6.0 nM 8.22 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