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Compound Detail

CHEMBL36821

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CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)CCCC3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36821
Phase Preclinical
Structure Type MOL
InChI Key UNYAELQTCSOYQB-LPHOPBHVSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
2.79
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N2O2
MW 344.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.67

Activity Summary

EC50 1 meas. best 5.16
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 Ki 5.77 5.77 1700.0 1
HL-60
CHEMBL383
 EC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 1700.0 nM 5.77 Displacement of [3H]PDBu from recombinant Protein kinase C delta 9554881
HL-60 EC50 = 7000.0 nM 5.16 Effective concentration against HL-60 cell differentiation 9554881

Literature References

PubMed DOI Target Context # Activities
9554881 10.1021/jm970704s HL-60 1
9554881 10.1021/jm970704s Protein kinase C delta type 1

Data from ChEMBL 36 via Core Engine