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Compound Detail

CHEMBL5181396

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O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181396
Phase Preclinical
Structure Type MOL
InChI Key PQNIGFMNUHDZKX-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
16
PK Parameters
16
Publications
0
Known Names

Molecular Properties

558.6
MW (Da)
5.11
ALogP
7
HBA
1
HBD
94.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H25F3N6O2
MW 558.56
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.64

Activity Summary

IC50 13 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hs746T
CHEMBL614579
 IC50 9.15 9.15 0.7 1
BaF3
CHEMBL614524
 IC50 9.0 8.1883 1.0 6
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.54 8.54 2.9 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 6.69 6.69 203.9 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 6.4 6.4 401.3 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.36 6.36 437.2 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 5.86 5.86 1386.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.56 4.56 27720.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 820.38 ng.hr.mL-1 Rattus norvegicus
AUC 48.89 ng.hr.mL-1 Rattus norvegicus
AUC 483.84 ng.hr.mL-1 Rattus norvegicus
CL 70.12 mL.min-1.kg-1 Rattus norvegicus
Cmax 1917.43 nM Rattus norvegicus
Cmax 109.17 nM Rattus norvegicus
Cmax 505.05 nM Rattus norvegicus
F 2.02 % Rattus norvegicus
F 33.91 % Rattus norvegicus
T1/2 0.57 hr Rattus norvegicus
T1/2 2.49 hr Rattus norvegicus
T1/2 4.63 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Vd 3.471 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hs746T IC50 = 0.7 nM 9.15 Antiproliferative activity against human Hs746T cells harboring MET alterations ... 36355693
BaF3 IC50 = 1.0 nM 9.0 Antiproliferative activity against mouse BaF3 cells harboring Tpr-Met fusion pro... 36355693
Hepatocyte growth factor receptor IC50 = 2.9 nM 8.54 Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 res... 36355693
BaF3 IC50 = 3.2 nM 8.49 Antiproliferative activity against mouse BaF3 cells harboring Tpr-Met fusion pro... 36355693
BaF3 IC50 = 4.2 nM 8.38 Antiproliferative activity against mouse BaF3 cells harboring Tpr-Met fusion pro... 36355693
BaF3 IC50 = 4.3 nM 8.37 Antiproliferative activity against mouse BaF3 cells harboring wild type Tpr-Met ... 36355693
BaF3 IC50 = 33.4 nM 7.48 Antiproliferative activity against mouse BaF3 cells harboring Tpr-Met fusion pro... 36355693
BaF3 IC50 = 39.0 nM 7.41 Antiproliferative activity against mouse BaF3 cells harboring Tpr-Met fusion pro... 36355693
NT-3 growth factor receptor IC50 = 203.9 nM 6.69 Inhibition of TRKC (unknown origin) 36355693
Tyrosine-protein kinase receptor UFO IC50 = 401.3 nM 6.4 Inhibition of AXL (unknown origin) 36355693
High affinity nerve growth factor receptor IC50 = 437.2 nM 6.36 Inhibition of TRKA (unknown origin) 36355693
BDNF/NT-3 growth factors receptor IC50 = 1386.0 nM 5.86 Inhibition of TRKB (unknown origin) 36355693
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 27720.0 nM 4.56 Inhibition of hERG expressed in HEK293 cells by whole-cell patch clamp technique 36355693

Literature References

PubMed DOI Target Context # Activities
36355693 10.1021/acs.jmedchem.2c00981 BaF3 36
36355693 10.1021/acs.jmedchem.2c00981 ADMET 20
36355693 10.1021/acs.jmedchem.2c00981 Hepatocyte growth factor receptor 3
36355693 10.1021/acs.jmedchem.2c00981 Hs746T 3
36355693 10.1021/acs.jmedchem.2c00981 Unchecked 3
36355693 10.1021/acs.jmedchem.2c00981 BDNF/NT-3 growth factors receptor 2
36355693 10.1021/acs.jmedchem.2c00981 Tyrosine-protein kinase receptor UFO 2
36355693 10.1021/acs.jmedchem.2c00981 High affinity nerve growth factor receptor 2
36355693 10.1021/acs.jmedchem.2c00981 NT-3 growth factor receptor 2
36355693 10.1021/acs.jmedchem.2c00981 AGS 1
36355693 10.1021/acs.jmedchem.2c00981 SNU-16 1
36355693 10.1021/acs.jmedchem.2c00981 Serine/threonine-protein kinase AKT 1
36355693 10.1021/acs.jmedchem.2c00981 Cytochrome P450 2C9 1
36355693 10.1021/acs.jmedchem.2c00981 Cytochrome P450 2D6 1
36355693 10.1021/acs.jmedchem.2c00981 Cytochrome P450 3A4 1
36355693 10.1021/acs.jmedchem.2c00981 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine