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Compound Detail

CHEMBL396929

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NCC1CCC(CNc2nc(NCc3ccccc3[N+](=O)[O-])ncc2[N+](=O)[O-])CC1

Basic Information

ChEMBL ID CHEMBL396929
Phase Preclinical
Structure Type MOL
InChI Key IQMIYYLFUPVURX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.08
ALogP
9
HBA
3
HBD
162.1
PSA (Ų)
0.41
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 C19H25N7O4
MW 415.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type IC50 = 11.0 nM 7.96 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