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Compound Detail

CHEMBL5200584

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CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@H]2C[C@@H]1CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200584
Phase Preclinical
Structure Type MOL
InChI Key VDIDNMGZRIMBKL-WOJBJXKFSA-N
7
Targets
8
Activities
1
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

663.6
MW (Da)
6.02
ALogP
9
HBA
1
HBD
104.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32Cl2N4O6
MW 663.56
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.16

Activity Summary

IC50 8 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.27 7.66 5.4 2
Hep 3B2
CHEMBL4296437
 IC50 7.99 7.99 10.2 1
BaF3
CHEMBL614524
 IC50 7.89 7.89 12.8 1
Huh-7
CHEMBL614039
 IC50 7.85 7.85 14.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.51 5.51 3069.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.04 5.04 9220.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.72 4.72 19200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14447.9 ng.hr.mL-1 Rattus norvegicus
AUC 2609.6 ng.hr.mL-1 Rattus norvegicus
CL 6.667 mL.min-1.kg-1 Rattus norvegicus
Cmax 5505.15 nM Rattus norvegicus
Cmax 2766.89 nM Rattus norvegicus
F 55.4 % Rattus norvegicus
T1/2 0.03333 hr Rattus norvegicus
T1/2 0.03333 hr Rattus norvegicus
T1/2 0.735 hr Mus musculus
T1/2 1.215 hr Rattus norvegicus
T1/2 0.455 hr Canis lupus familiaris
T1/2 0.2217 hr Macaca fascicularis
T1/2 0.6683 hr Homo sapiens
T1/2 3.328 hr Mus musculus
T1/2 4.818 hr Rattus norvegicus
T1/2 4.818 hr Canis lupus familiaris
T1/2 4.818 hr Macaca fascicularis
T1/2 4.77 hr Homo sapiens
Tmax 1.4 hr Rattus norvegicus
Vd 1.1 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 5.4 nM 8.27 Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incub... 35635004
Hep 3B2 IC50 = 10.2 nM 7.99 Antiproliferative activity against human Hep3B cells expressing FGF19/FGFR4 asse... 35635004
BaF3 IC50 = 12.8 nM 7.89 Antiproliferative activity against mouse BaF3 cells expressing TEL-FGFR4 assesse... 35635004
Huh-7 IC50 = 14.1 nM 7.85 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 35635004
Fibroblast growth factor receptor 4 IC50 = 89.2 nM 7.05 Inhibition of FGFR4 V550L mutant (unknown origin) at 1 uM using Poly (Glu,Tyr) 4... 35635004
Fibroblast growth factor receptor 1 IC50 = 3069.0 nM 5.51 Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as subst... 35635004
Cytochrome P450 2C8 IC50 = 9220.0 nM 5.04 Inhibition of CYP2C8 in human liver microsomes 35635004
Cytochrome P450 2B6 IC50 = 19200.0 nM 4.72 Inhibition of CYP2B6 in human liver microsomes 35635004

Literature References

PubMed DOI Target Context # Activities
35635004 10.1021/acs.jmedchem.1c01977 ADMET 29
35635004 10.1021/acs.jmedchem.1c01977 Hep 3B2 14
35635004 10.1021/acs.jmedchem.1c01977 Fibroblast growth factor receptor 4 6
35635004 10.1021/acs.jmedchem.1c01977 Fibroblast growth factor receptor 1 2
35635004 10.1021/acs.jmedchem.1c01977 Cytochrome P450 3A4 2
35635004 10.1021/acs.jmedchem.1c01977 BaF3 1
35635004 10.1021/acs.jmedchem.1c01977 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35635004 10.1021/acs.jmedchem.1c01977 Cytochrome P450 2D6 1
35635004 10.1021/acs.jmedchem.1c01977 Cytochrome P450 2C19 1
35635004 10.1021/acs.jmedchem.1c01977 Cytochrome P450 2C9 1
35635004 10.1021/acs.jmedchem.1c01977 Cytochrome P450 2C8 1
35635004 10.1021/acs.jmedchem.1c01977 Cytochrome P450 2B6 1
35635004 10.1021/acs.jmedchem.1c01977 Cytochrome P450 1A2 1
35635004 10.1021/acs.jmedchem.1c01977 SNU-16 1
35635004 10.1021/acs.jmedchem.1c01977 NCI-H1581 1
35635004 10.1021/acs.jmedchem.1c01977 Fibroblast growth factor receptor 3 1
35635004 10.1021/acs.jmedchem.1c01977 Fibroblast growth factor receptor 2 1
35635004 10.1021/acs.jmedchem.1c01977 Unchecked 1
35635004 10.1021/acs.jmedchem.1c01977 Huh-7 1
35635004 10.1021/acs.jmedchem.1c01977 RT-112 1

Data from ChEMBL 36 via Core Engine