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Compound Detail

CHEMBL5286909

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CN1C[C@@H]2CC[C@H](C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1

Basic Information

ChEMBL ID CHEMBL5286909
Phase Preclinical
Structure Type MOL
InChI Key OXJWXQVCCWDQJS-DZGCQCFKSA-N
8
Targets
10
Activities
1
Assay Types
12
PK Parameters
15
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.75
ALogP
7
HBA
1
HBD
95.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N8O
MW 378.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.82 8.76 1.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.74 8.18 1.8 2
Fibroblast growth factor receptor 3
CHEMBL4066
IC50 7.8 7.8 16.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 7.57 7.57 27.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 6.8 6.8 157.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 6.74 6.74 184.0 1
Unchecked
CHEMBL612545
IC50 6.68 6.68 209.0 1
Activin receptor type-1
CHEMBL5903
IC50 6.32 6.32 477.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2202.14 ng.hr.mL-1 Rattus norvegicus
AUC 838.24 ng.hr.mL-1 Macaca fascicularis
CL 16.67 mL.min-1.kg-1 Homo sapiens
CL 23.33 mL.min-1.kg-1 Rattus norvegicus
CL 11.67 mL.min-1.kg-1 Macaca fascicularis
Cmax 5553.0 nM Rattus norvegicus
Cmax 825.0 nM Macaca fascicularis
F 100.0 % Rattus norvegicus
F 20.0 % Macaca fascicularis
Fu 0.11 - Homo sapiens
T1/2 6.6 hr Rattus norvegicus
T1/2 3.2 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
36923909 10.1021/acsmedchemlett.3c00003 ADMET 16
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 3 3
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 2 2
36923909 10.1021/acsmedchemlett.3c00003 Unchecked 2
36923909 10.1021/acsmedchemlett.3c00003 No relevant target 2
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 1 1
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 4 1
36923909 10.1021/acsmedchemlett.3c00003 Activin receptor type-1 1
36923909 10.1021/acsmedchemlett.3c00003 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36923909 10.1021/acsmedchemlett.3c00003 Cytochrome P450 1A2 1
36923909 10.1021/acsmedchemlett.3c00003 Cytochrome P450 2B6 1
36923909 10.1021/acsmedchemlett.3c00003 Cytochrome P450 2C9 1
36923909 10.1021/acsmedchemlett.3c00003 Cytochrome P450 2D6 1
36923909 10.1021/acsmedchemlett.3c00003 Cytochrome P450 3A4 1
36923909 10.1021/acsmedchemlett.3c00003 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine