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Compound Detail

CHEMBL5282566

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O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5282566
Phase Preclinical
Structure Type MOL
InChI Key JRLOPMVTMMPZMV-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.09
ALogP
4
HBA
2
HBD
82.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F2N4O2
MW 448.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

IC50 10 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 IC50 7.58 7.58 26.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.25 7.25 56.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 7.25 6.515 56.0 2
Focal adhesion kinase 1
CHEMBL2695
 IC50 7.24 7.24 57.0 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.24 7.24 58.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.05 7.05 90.0 1
KM12
CHEMBL614709
 IC50 6.52 6.52 304.0 2
HUVEC
CHEMBL613979
 IC50 4.43 4.43 36690.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.818 hr Homo sapiens
T1/2 4.818 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PAK 4 IC50 = 26.0 nM 7.58 Inhibition of PAK4 (unknown origin) 37413881
High affinity nerve growth factor receptor IC50 = 56.0 nM 7.25 Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP inc... 36760745
Serine/threonine-protein kinase PLK4 IC50 = 56.0 nM 7.25 Inhibition of PLK4 (unknown origin) 37413881
NT-3 growth factor receptor IC50 = 58.0 nM 7.24 Inhibition of TRKC (unknown origin) using TK as substrate in presence of ATP inc... 36760745
Focal adhesion kinase 1 IC50 = 57.0 nM 7.24 Inhibition of FAK (unknown origin) 37413881
BDNF/NT-3 growth factors receptor IC50 = 90.0 nM 7.05 Inhibition of TRKB (unknown origin) using TK as substrate in presence of ATP inc... 36760745
KM12 IC50 = 304.0 nM 6.52 Antiproliferative activity against human KM12 cells assessed as cell growth inhi... 36760745
KM12 IC50 = 304.0 nM 6.52 Antiproliferative activity against human KM12 cells assessed as reduction in cel... 37413881
Serine/threonine-protein kinase PLK4 IC50 = 1650.0 nM 5.78 Inhibition of PLK4 (unknown origin) 36760745
HUVEC IC50 = 36690.0 nM 4.43 Cytotoxicity against human HUVEC cells assessed as cell growth inhibition incuba... 36760745

Literature References

PubMed DOI Target Context # Activities
36760745 10.1039/d2md00334a ADMET 6
36760745 10.1039/d2md00334a Cytochrome P450 1A2 1
37413881 10.1016/j.ejmech.2023.115618 ADMET 1
37413881 10.1016/j.ejmech.2023.115618 KM12 1
37413881 10.1016/j.ejmech.2023.115618 Serine/threonine-protein kinase PAK 4 1
37413881 10.1016/j.ejmech.2023.115618 Focal adhesion kinase 1 1
37413881 10.1016/j.ejmech.2023.115618 Serine/threonine-protein kinase PLK4 1
36760745 10.1039/d2md00334a KM12 1
36760745 10.1039/d2md00334a MCF7 1
36760745 10.1039/d2md00334a HUVEC 1
36760745 10.1039/d2md00334a Cytochrome P450 2C9 1
36760745 10.1039/d2md00334a Serine/threonine-protein kinase PAK 4 1
36760745 10.1039/d2md00334a Cytochrome P450 2C19 1
36760745 10.1039/d2md00334a Cytochrome P450 2D6 1
36760745 10.1039/d2md00334a Cytochrome P450 3A4 1
36760745 10.1039/d2md00334a BDNF/NT-3 growth factors receptor 1
36760745 10.1039/d2md00334a High affinity nerve growth factor receptor 1
36760745 10.1039/d2md00334a NT-3 growth factor receptor 1
36760745 10.1039/d2md00334a Focal adhesion kinase 1 1
36760745 10.1039/d2md00334a Serine/threonine-protein kinase PLK4 1

Data from ChEMBL 36 via Core Engine