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Compound Detail

CHEMBL5290074

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CN1CC2CCC(C1=O)C2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290074
Phase Preclinical
Structure Type MOL
InChI Key NRBSFHSUWBAYCI-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.34
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N7O
MW 337.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.87

Activity Summary

IC50 7 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.42 8.335 3.8 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.28 8.28 5.2 1
Fibroblast growth factor receptor 3
CHEMBL4066
 IC50 7.16 7.16 70.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.05 7.05 89.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.46 6.46 351.0 1
Activin receptor type-1
CHEMBL5903
 IC50 6.03 6.03 930.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Homo sapiens
Fu 0.76 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 3.8 nM 8.42 Inhibition of recombinant N-terminal His-tagged human FGFR3 V555L mutant using b... 36923909
Fibroblast growth factor receptor 2 IC50 = 5.2 nM 8.28 Inhibition of recombinant human FGFR2 (400 to 821 residues) using biotin-EQEDEPE... 36923909
Fibroblast growth factor receptor 3 IC50 = 5.6 nM 8.25 Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residue... 36923909
Fibroblast growth factor receptor 3 IC50 = 70.0 nM 7.16 Inhibition of FGFR3 phosphorylation in mouse BaF3 cells incubated for 2 hrs 36923909
Fibroblast growth factor receptor 1 IC50 = 89.0 nM 7.05 Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biot... 36923909
Fibroblast growth factor receptor 4 IC50 = 351.0 nM 6.46 Inhibition of recombinant human FGFR4 (460 to 802 residues) using biotin-EQEDEPE... 36923909
Activin receptor type-1 IC50 = 930.0 nM 6.03 Inhibition of recombinant human ALK2 (147 to end residues) expressed in Sf9 infe... 36923909

Literature References

PubMed DOI Target Context # Activities
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 3 3
36923909 10.1021/acsmedchemlett.3c00003 ADMET 3
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 1 1
36923909 10.1021/acsmedchemlett.3c00003 Unchecked 1
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 4 1
36923909 10.1021/acsmedchemlett.3c00003 Fibroblast growth factor receptor 2 1
36923909 10.1021/acsmedchemlett.3c00003 Activin receptor type-1 1

Data from ChEMBL 36 via Core Engine