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Compound Detail

CHEMBL4873647

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CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873647
Phase Preclinical
Structure Type MOL
InChI Key FMKGJQHNYMWDFJ-CVEARBPZSA-N
6
Targets
11
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.14
ALogP
9
HBA
3
HBD
128.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27F2N7O2
MW 447.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.78

Activity Summary

IC50 11 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
 IC50 8.1 6.786 8.0 5
Protein kinase C theta type
CHEMBL1075295
 IC50 6.23 5.8 590.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 5.36 5.36 4400.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.23 5.23 5900.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.1 5.1 8000.0 1
Histamine H1 receptor
CHEMBL231
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 17.0 % Mus musculus
F 66.0 % Rattus norvegicus
F 46.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type IC50 = 8.0 nM 8.1 Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide i... 34355886
Protein kinase C theta type IC50 = 150.0 nM 6.82 Inhibition of PKC-theta in PBMC isolated from human leukocyte reduction system w... 34355886
Protein kinase C theta type IC50 = 290.0 nM 6.54 Inhibition of PKC-theta in human mixed lymphocyte reaction assessed as reduction... 34355886
Protein kinase C theta type IC50 = 330.0 nM 6.48 Inhibition of PKC-theta in PBMC isolated from human leukocyte whole blood assess... 34355886
Protein kinase C theta type IC50 = 590.0 nM 6.23 Inhibition of PKC-theta in mouse mixed lymphocyte reaction assessed as reduction... 34355886
Protein kinase C theta type IC50 = 1030.0 nM 5.99 Inhibition of PKC-theta in human whole blood assessed as reduction in anti-CD3/C... 34355886
Protein kinase C theta type IC50 = 4310.0 nM 5.37 Inhibition of PKC-theta in mouse whole blood assessed as reduction in anti-CD3/C... 34355886
Protein kinase C delta type IC50 = 4400.0 nM 5.36 Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide i... 34355886
Cytochrome P450 2C19 IC50 = 5900.0 nM 5.23 Inhibition of CYP2C19 in human liver microsome 34355886
Cytochrome P450 2C9 IC50 = 8000.0 nM 5.1 Inhibition of CYP2C9 in human liver microsome 34355886
Histamine H1 receptor IC50 = 11000.0 nM 4.96 Inhibition of histamine H1 receptor (unknown origin) 34355886

Literature References

PubMed DOI Target Context # Activities
34355886 10.1021/acs.jmedchem.1c00388 ADMET 9
34355886 10.1021/acs.jmedchem.1c00388 Protein kinase C theta type 8
34355886 10.1021/acs.jmedchem.1c00388 T-cell line 3
34355886 10.1021/acs.jmedchem.1c00388 Mus musculus 3
34355886 10.1021/acs.jmedchem.1c00388 Histamine H1 receptor 2
34355886 10.1021/acs.jmedchem.1c00388 Unchecked 2
34355886 10.1021/acs.jmedchem.1c00388 Protein kinase C delta type 1
34355886 10.1021/acs.jmedchem.1c00388 Cytochrome P450 2C9 1
34355886 10.1021/acs.jmedchem.1c00388 Cytochrome P450 2C19 1
34355886 10.1021/acs.jmedchem.1c00388 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine