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Compound Detail

CHEMBL5571671

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C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571671
Phase Preclinical
Structure Type MOL
InChI Key JMGHVRJQMLUCCL-ZWKOTPCHSA-N
7
Targets
19
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names

Molecular Properties

522.0
MW (Da)
2.74
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClN7O3
MW 522.01
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.64

Activity Summary

IC50 19 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.05 8.64 0.9 3
CC-LP-1
CHEMBL6066762
 IC50 8.74 8.4333 1.8 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.62 8.2933 2.4 3
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.6 8.2533 2.5 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.48 8.48 3.3 1
SNU-16
CHEMBL613529
 IC50 8.22 8.22 6.0 1
RT-112
CHEMBL614145
 IC50 8.14 7.854 7.2 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 1496.0 ng.hr.mL-1 Rattus norvegicus
AUC 498.0 ng.hr.mL-1 Canis lupus familiaris
CL 26.8 mL.min-1.kg-1 Rattus norvegicus
CL 44.4 mL.min-1.kg-1 Canis lupus familiaris
CL 105.5 mL.min-1.g-1 Homo sapiens
Cmax 0.519 ug.mL-1 Rattus norvegicus
Cmax 0.289 ug.mL-1 Canis lupus familiaris
F 16.4 % Rattus norvegicus
F 13.1 % Canis lupus familiaris
T1/2 6.17 hr Rattus norvegicus
T1/2 4.94 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.9 nM 9.05 Antiproliferative activity against human ICC13-7 cells expressing FGFR2 V565F mu... 38267212
CC-LP-1 IC50 = 1.8 nM 8.74 Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 V565F mu... 38267212
Unchecked IC50 = 2.2 nM 8.66 Antiproliferative activity against human ICC13-7 cells assessed as inhibition of... 38267212
Fibroblast growth factor receptor 2 IC50 = 2.4 nM 8.62 Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 2.5 nM 8.6 Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 2 IC50 = 3.2 nM 8.49 Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 1 IC50 = 3.3 nM 8.48 Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
CC-LP-1 IC50 = 4.3 nM 8.37 Antiproliferative activity against human CC-LP-1 cells assessed as inhibition of... 38267212
SNU-16 IC50 = 6.0 nM 8.22 Antiproliferative activity against human SNU-16 cells assessed as inhibition of ... 38267212
Unchecked IC50 = 6.1 nM 8.21 Antiproliferative activity against human ICC13-7 cells expressing FGFR2 N550K mu... 38267212
CC-LP-1 IC50 = 6.5 nM 8.19 Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 N550K mu... 38267212
RT-112 IC50 = 7.2 nM 8.14 Antiproliferative activity against human RT-112 cells assessed as inhibition of ... 38267212
Fibroblast growth factor receptor 3 IC50 = 7.6 nM 8.12 Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 3 IC50 = 9.1 nM 8.04 Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
RT-112 IC50 = 11.2 nM 7.95 Antiproliferative activity against human RT-112 cells expressing FGFR3 assessed ... 38267212
RT-112 IC50 = 12.8 nM 7.89 Antiproliferative activity against human RT-112 cells expressing FGFR3 K650M mut... 38267212
Fibroblast growth factor receptor 2 IC50 = 17.1 nM 7.77 Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
RT-112 IC50 = 19.5 nM 7.71 Antiproliferative activity against human RT-112 cells expressing FGFR3 V555M mut... 38267212
RT-112 IC50 = 26.3 nM 7.58 Antiproliferative activity against human RT-112 cells expressing FGFR3 N540K mut... 38267212

Literature References

PubMed DOI Target Context # Activities
38267212 10.1021/acs.jmedchem.3c01819 ADMET 12
38267212 10.1021/acs.jmedchem.3c01819 RT-112 5
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