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Compound Detail

CHEMBL5589734

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C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5589734
Phase Preclinical
Structure Type MOL
InChI Key AVUXLVYBASDKOX-ZWKOTPCHSA-N
6
Targets
14
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
2.22
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28FN7O3
MW 505.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.73

Activity Summary

IC50 14 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.85 8.72 1.4 3
CC-LP-1
CHEMBL6066762
 IC50 8.82 8.6333 1.5 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.59 8.59 2.6 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.48 8.1033 3.3 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.47 8.1867 3.4 3
SNU-16
CHEMBL613529
 IC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2620.0 ng.hr.mL-1 Rattus norvegicus
AUC 1696.0 ng.hr.mL-1 Canis lupus familiaris
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
CL 31.8 mL.min-1.kg-1 Canis lupus familiaris
CL 97.1 mL.min-1.g-1 Homo sapiens
Cmax 0.76 ug.mL-1 Rattus norvegicus
Cmax 0.77 ug.mL-1 Canis lupus familiaris
F 27.0 % Rattus norvegicus
F 23.5 % Canis lupus familiaris
T1/2 8.85 hr Rattus norvegicus
T1/2 11.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 Antiproliferative activity against human ICC13-7 cells assessed as inhibition of... 38267212
Unchecked IC50 = 1.4 nM 8.85 Antiproliferative activity against human ICC13-7 cells expressing FGFR2 V565F mu... 38267212
CC-LP-1 IC50 = 1.5 nM 8.82 Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 V565F mu... 38267212
CC-LP-1 IC50 = 2.3 nM 8.64 Antiproliferative activity against human CC-LP-1 cells assessed as inhibition of... 38267212
Fibroblast growth factor receptor 1 IC50 = 2.6 nM 8.59 Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 3 IC50 = 3.3 nM 8.48 Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 2 IC50 = 3.4 nM 8.47 Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Unchecked IC50 = 3.5 nM 8.46 Antiproliferative activity against human ICC13-7 cells expressing FGFR2 N550K mu... 38267212
CC-LP-1 IC50 = 3.6 nM 8.44 Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 N550K mu... 38267212
SNU-16 IC50 = 4.0 nM 8.4 Antiproliferative activity against human SNU-16 cells assessed as inhibition of ... 38267212
Fibroblast growth factor receptor 2 IC50 = 6.2 nM 8.21 Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 9.4 nM 8.03 Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 2 IC50 = 13.3 nM 7.88 Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 16.0 nM 7.8 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 CC-LP-1 4
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 Unchecked 3
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 1 1
38267212 10.1021/acs.jmedchem.3c01819 SNU-16 1

Data from ChEMBL 36 via Core Engine