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Compound Detail

CHEMBL5572491

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C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572491
Phase Preclinical
Structure Type MOL
InChI Key CJVVXRNKGDZSSX-RBUKOAKNSA-N
3
Targets
7
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
2.08
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7O3
MW 487.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.67

Activity Summary

IC50 7 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.35 8.35 4.5 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.32 7.95 4.8 3
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.23 7.9667 5.9 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3024.0 ng.hr.mL-1 Rattus norvegicus
AUC 312.0 ng.hr.mL-1 Canis lupus familiaris
CL 26.1 mL.min-1.kg-1 Rattus norvegicus
CL 31.1 mL.min-1.kg-1 Canis lupus familiaris
CL 47.4 mL.min-1.g-1 Homo sapiens
Cmax 1.72 ug.mL-1 Rattus norvegicus
Cmax 0.124 ug.mL-1 Canis lupus familiaris
F 31.4 % Rattus norvegicus
F 4.6 % Canis lupus familiaris
T1/2 4.88 hr Rattus norvegicus
T1/2 6.46 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 4.5 nM 8.35 Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 2 IC50 = 4.8 nM 8.32 Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 3 IC50 = 5.9 nM 8.23 Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 3 IC50 = 7.1 nM 8.15 Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 2 IC50 = 15.2 nM 7.82 Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 2 IC50 = 19.6 nM 7.71 Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 30.0 nM 7.52 Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212

Literature References

PubMed DOI Target Context # Activities
38267212 10.1021/acs.jmedchem.3c01819 ADMET 12
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 2 3
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 3 3
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine