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Compound Detail

CHEMBL4282387

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Cc1c(OCC(O)CN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282387
Phase Preclinical
Structure Type MOL
InChI Key OJDVWGXCETZZLV-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names

Molecular Properties

635.7
MW (Da)
3.45
ALogP
10
HBA
3
HBD
133.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35F2N7O5
MW 635.67
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.43

Activity Summary

IC50 9 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.15 8.895 0.7 2
MKN-45
CHEMBL614354
 IC50 8.92 8.92 1.2 1
EBC-1
CHEMBL4296411
 IC50 8.46 8.46 3.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.3 8.3 5.0 1
SNU-5
CHEMBL614934
 IC50 7.94 7.94 11.6 1
HUVEC
CHEMBL613979
 IC50 7.43 6.365 37.4 2
NCI-H460
CHEMBL396
 IC50 7.41 7.41 38.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 239.42 ng.hr.mL-1 Rattus norvegicus
AUC 1174.3 ng.hr.mL-1 Rattus norvegicus
CL 139.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 113.42 nM Rattus norvegicus
Cmax 203.56 nM Rattus norvegicus
F 98.1 % Rattus norvegicus
T1/2 2.16 hr Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus
Tmax 5.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 0.71 nM 9.15 Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells asse... 30248654
MKN-45 IC50 = 1.2 nM 8.92 Antiproliferative activity against human MKN45 cells after 72 hrs by MTT assay 30248654
Hepatocyte growth factor receptor IC50 = 2.3 nM 8.64 Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate afte... 30248654
EBC-1 IC50 = 3.5 nM 8.46 Antiproliferative activity against human EBC1 cells after 72 hrs by MTT assay 30248654
Vascular endothelial growth factor receptor 2 IC50 = 5.0 nM 8.3 Inhibition of VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate aft... 30248654
SNU-5 IC50 = 11.6 nM 7.94 Antiproliferative activity against human SNU5 cells after 72 hrs by MTT assay 30248654
HUVEC IC50 = 37.4 nM 7.43 Cytotoxicity against HUVEC after 96 hrs by MTT assay 30248654
NCI-H460 IC50 = 38.9 nM 7.41 Antiproliferative activity against human NCI-H460 cells after 72 hrs by MTT assa... 30248654
HUVEC IC50 = 5000.0 nM 5.3 Antiproliferative activity against VEGF-stimulated HUVEC assessed as inhibition ... 38762915

Literature References

PubMed DOI Target Context # Activities
30248654 10.1016/j.ejmech.2018.09.050 BaF3 14
30248654 10.1016/j.ejmech.2018.09.050 Rattus norvegicus 9
30248654 10.1016/j.ejmech.2018.09.050 Hepatocyte growth factor receptor 6
30248654 10.1016/j.ejmech.2018.09.050 Vascular endothelial growth factor receptor 2 4
30248654 10.1016/j.ejmech.2018.09.050 HUVEC 2
30248654 10.1016/j.ejmech.2018.09.050 No relevant target 2
30248654 10.1016/j.ejmech.2018.09.050 NCI-H460 1
30248654 10.1016/j.ejmech.2018.09.050 NCI-H292 1
30248654 10.1016/j.ejmech.2018.09.050 A549 1
30248654 10.1016/j.ejmech.2018.09.050 EBC-1 1
30248654 10.1016/j.ejmech.2018.09.050 MKN-45 1
30248654 10.1016/j.ejmech.2018.09.050 SNU-5 1
38762915 10.1016/j.ejmech.2024.116470 HUVEC 1

Data from ChEMBL 36 via Core Engine