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Compound Detail

CHEMBL3966643

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Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966643
Phase Preclinical
Structure Type MOL
InChI Key YNARAQPWBNWRIS-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
2.55
ALogP
10
HBA
3
HBD
148.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28F3N9O2
MW 543.55
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 9.89
EC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 IC50 9.89 9.89 0.1 2
Protein kinase C theta type
CHEMBL3920
 IC50 9.52 9.4667 0.3 3
Unchecked
CHEMBL612545
 EC50 7.85 7.85 14.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.82 6.82 150.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type IC50 = 0.13 nM 9.89 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Protein kinase C alpha type IC50 = 0.13 nM 9.89 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Protein kinase C theta type IC50 = 0.3 nM 9.52 Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P... 38198520
Protein kinase C theta type IC50 = 0.36 nM 9.44 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Protein kinase C theta type IC50 = 0.36 nM 9.44 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Unchecked EC50 = 14.0 nM 7.85 Antiproliferative activity against human 92-1 cells incubated for 72 hrs by micr... 38198520
5-hydroxytryptamine receptor 2B EC50 = 150.0 nM 6.82 Agonist activity at 5HT2B (unknown origin) 38198520
Receptor-type tyrosine-protein kinase FLT3 IC50 = 230.0 nM 6.64 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