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Compound Detail

CHEMBL5574272

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C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574272
Phase Preclinical
Structure Type MOL
InChI Key AEFSLXKVONEDJJ-HXUWFJFHSA-N
4
Targets
8
Activities
1
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

712.6
MW (Da)
3.63
ALogP
12
HBA
2
HBD
175.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35Cl2N9O6
MW 712.59
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.92 7.9933 1.2 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.9 7.6433 12.6 3
Hep 3B2
CHEMBL4296437
 IC50 7.82 7.82 15.0 1
Huh-7
CHEMBL614039
 IC50 7.69 7.69 20.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 708.0 ng.hr.mL-1 Rattus norvegicus
AUC 91.9 ng.hr.mL-1 Rattus norvegicus
CL 36.4 mL.min-1.g-1 Rattus norvegicus
CL 65.5 mL.min-1.kg-1 Rattus norvegicus
CL 47.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 1.095 ug.mL-1 Rattus norvegicus
Cmax 0.0533 ug.mL-1 Rattus norvegicus
F 3.13 % Rattus norvegicus
T1/2 0.635 hr Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus
T1/2 8.14 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 0.42 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 1.2 nM 8.92 Antiproliferative activity against mouse BaF3 cells harboring wild type FGFR4 as... 38348819
Fibroblast growth factor receptor 4 IC50 = 12.6 nM 7.9 Inhibition of FGFR4 V550L mutant (unknown origin) using Tyr04 peptide as substra... 38348819
BaF3 IC50 = 13.5 nM 7.87 Antiproliferative activity against mouse BaF3 cells harboring FGFR4 V550L mutant... 38348819
Hep 3B2 IC50 = 15.0 nM 7.82 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 38348819
Fibroblast growth factor receptor 4 IC50 = 16.3 nM 7.79 Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escheri... 38348819
Huh-7 IC50 = 20.4 nM 7.69 Antiproliferative activity against FGF19/FGFR4 dependent human Huh-7 cells asses... 38348819
Fibroblast growth factor receptor 4 IC50 = 57.3 nM 7.24 Inhibition of FGFR4 V550M mutant (unknown origin) using Tyr04 peptide as substra... 38348819
BaF3 IC50 = 64.5 nM 7.19 Antiproliferative activity against mouse BaF3 cells harboring FGFR4 V550M mutant... 38348819

Literature References

PubMed DOI Target Context # Activities
38348819 10.1021/acs.jmedchem.3c01810 ADMET 19
38348819 10.1021/acs.jmedchem.3c01810 Fibroblast growth factor receptor 4 7
38348819 10.1021/acs.jmedchem.3c01810 BaF3 4
38348819 10.1021/acs.jmedchem.3c01810 Huh-7 2
38348819 10.1021/acs.jmedchem.3c01810 RAC-alpha serine/threonine-protein kinase 2
38348819 10.1021/acs.jmedchem.3c01810 Hep 3B2 1
38348819 10.1021/acs.jmedchem.3c01810 HEK293 1
38348819 10.1021/acs.jmedchem.3c01810 Fibroblast growth factor receptor 1 1
38348819 10.1021/acs.jmedchem.3c01810 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 1
38348819 10.1021/acs.jmedchem.3c01810 Unchecked 1
38348819 10.1021/acs.jmedchem.3c01810 Mitogen-activated protein kinase; ERK1/ERK2 1

Data from ChEMBL 36 via Core Engine