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Compound Detail

CHEMBL3890986

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Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3890986
Phase Preclinical
Structure Type MOL
InChI Key KYJCVYZGCYEQEA-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
2.71
ALogP
8
HBA
3
HBD
135.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N8O
MW 458.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 8.89
EC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 IC50 8.89 8.795 1.3 2
Protein kinase C theta type
CHEMBL3920
 IC50 8.55 8.425 2.8 2
Unchecked
CHEMBL612545
 EC50 6.85 6.85 140.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.8 6.8 160.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.26 5.235 5500.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type IC50 = 1.3 nM 8.89 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Protein kinase C alpha type IC50 = 2.0 nM 8.7 Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P... 38198520
Protein kinase C theta type IC50 = 2.8 nM 8.55 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Protein kinase C theta type IC50 = 5.0 nM 8.3 Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P... 38198520
Unchecked EC50 = 140.0 nM 6.85 Antiproliferative activity against human 92-1 cells incubated for 72 hrs by micr... 38198520
5-hydroxytryptamine receptor 2B EC50 = 160.0 nM 6.8 Agonist activity at 5HT2B (unknown origin) 38198520
Glycogen synthase kinase-3 beta IC50 = 5500.0 nM 5.26 GSKbeta Assay: Types of GSK-3 assay used to test the selectivity/off target pote... -
Glycogen synthase kinase-3 beta IC50 = 6100.0 nM 5.21 Inhibition of GSK3beta (unknown origin) 38198520
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8700.0 nM 5.06 Inhibition of FLT3 (unknown origin) 38198520

Literature References

PubMed DOI Target Context # Activities
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C alpha type 1
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C theta type 1
38198520 10.1021/acs.jmedchem.3c02002 Unchecked 1
38198520 10.1021/acs.jmedchem.3c02002 Receptor-type tyrosine-protein kinase FLT3 1
38198520 10.1021/acs.jmedchem.3c02002 Glycogen synthase kinase-3 beta 1
38198520 10.1021/acs.jmedchem.3c02002 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine