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Compound Detail

CHEMBL4639395

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639395
Phase Preclinical
Structure Type MOL
InChI Key OQFCHSFVWSLDAO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
4.27
ALogP
8
HBA
1
HBD
77.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H28F3N7O2
MW 527.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 IC50 7.77 7.4767 17.0 3
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 5.47 5.47 3350.0 1
HCT-116
CHEMBL394
 IC50 5.21 5.21 6200.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 5.16 5.16 7000.0 1
CAKI-1
CHEMBL614067
 IC50 4.91 4.91 12200.0 1
SW1990
CHEMBL1075592
 IC50 4.85 4.85 14000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1269.5 ng.hr.mL-1 Mus musculus
CL 26.26 mL.min-1.kg-1 Mus musculus
T1/2 2.09 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase DCLK1 IC50 = 17.0 nM 7.77 Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... 32530623
Serine/threonine-protein kinase DCLK1 IC50 = 37.9 nM 7.42 Inhibition of DCLK1 (unknown origin) preincubated for 10 mins followed by substr... 37862816
Serine/threonine-protein kinase DCLK1 IC50 = 57.2 nM 7.24 Inhibition of DCLK1 (unknown origin) in presence of 33P-ATP 37862816
Mitogen-activated protein kinase 7 IC50 = 3350.0 nM 5.47 Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5... 32530623
HCT-116 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human HCT-116 cells assessed as inhibition ce... 37862816
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 7000.0 nM 5.16 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
CAKI-1 IC50 = 12200.0 nM 4.91 Antiproliferative activity against human CAKI-1 cells assessed as inhibition cel... 37862816
SW1990 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human SW1990 cells assessed as inhibition cel... 37862816

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 U2OS 304
37862816 10.1016/j.ejmech.2023.115846 SW1990 11
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 U2OS 5
32530623 10.1021/acs.jmedchem.0c00596 Unchecked 4
37862816 10.1016/j.ejmech.2023.115846 Serine/threonine-protein kinase DCLK1 3
32530623 10.1021/acs.jmedchem.0c00596 ADMET 3
32530623 10.1021/acs.jmedchem.0c00596 Bromodomain-containing protein 4 1
32530623 10.1021/acs.jmedchem.0c00596 Mitogen-activated protein kinase 7 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
37862816 10.1016/j.ejmech.2023.115846 CAKI-1 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
32530623 10.1021/acs.jmedchem.0c00596 Leucine-rich repeat serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine