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Compound Detail

CHEMBL5557389

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C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc(OC)cc(OC)c4)ncnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557389
Phase Preclinical
Structure Type MOL
InChI Key FDYYKFWGYGBXLY-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.68
ALogP
7
HBA
1
HBD
91.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O3
MW 415.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.7 9.7 0.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 9.4 9.4 0.4 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.19 9.19 0.6 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.05 9.05 0.9 1
MDA-MB-231
CHEMBL400
 IC50 5.72 5.72 1890.0 1
KYSE-150 cell line
CHEMBL613998
 IC50 5.71 5.71 1930.0 1
HepG2
CHEMBL395
 IC50 5.1 5.1 7930.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.04 5.04 9170.0 1
HUVEC
CHEMBL613979
 IC50 4.08 4.08 82140.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.01 mL.min-1.kg-1 Homo sapiens
CL 156.11 mL.min-1.kg-1 Rattus norvegicus
CL 424.38 mL.min-1.kg-1 Mus musculus
T1/2 0.6897 hr Homo sapiens
T1/2 0.2652 hr Rattus norvegicus
T1/2 0.2143 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.2 nM 9.7 Inhibition of FGFR1 (unknown origin) by ELISA 38643670
Fibroblast growth factor receptor 4 IC50 = 0.4 nM 9.4 Inhibition of FGFR4 (unknown origin) by ELISA 38643670
Fibroblast growth factor receptor 3 IC50 = 0.64 nM 9.19 Inhibition of FGFR3 (unknown origin) by ELISA 38643670
Fibroblast growth factor receptor 2 IC50 = 0.89 nM 9.05 Inhibition of FGFR2 (unknown origin) by ELISA 38643670
MDA-MB-231 IC50 = 1890.0 nM 5.72 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38643670
KYSE-150 cell line IC50 = 1930.0 nM 5.71 Antiproliferative activity against human KYSE-150 cells assessed as inhibition o... 38643670
HepG2 IC50 = 7930.0 nM 5.1 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 38643670
MDA-MB-435 IC50 = 9170.0 nM 5.04 Antiproliferative activity against human MDA-MB-435 cells assessed as inhibition... 38643670
HUVEC IC50 = 82140.0 nM 4.08 Cytotoxicity against HUVEC cells assessed as inhibition of cell growth incubated... 38643670

Literature References

PubMed DOI Target Context # Activities
38643670 10.1016/j.ejmech.2024.116415 MDA-MB-231 36
38643670 10.1016/j.ejmech.2024.116415 ADMET 24
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 1 4
38643670 10.1016/j.ejmech.2024.116415 Unchecked 4
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 2
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 4 1
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 2 1
38643670 10.1016/j.ejmech.2024.116415 Fibroblast growth factor receptor 3 1
38643670 10.1016/j.ejmech.2024.116415 MDA-MB-435 1
38643670 10.1016/j.ejmech.2024.116415 KYSE-150 cell line 1
38643670 10.1016/j.ejmech.2024.116415 HepG2 1
38643670 10.1016/j.ejmech.2024.116415 HUVEC 1
38643670 10.1016/j.ejmech.2024.116415 Cell membrane 1

Data from ChEMBL 36 via Core Engine