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Compound Detail

CHEMBL3401358

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CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401358
Phase Preclinical
Structure Type MOL
InChI Key OHQOURUADKYVHS-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

552.1
MW (Da)
3.25
ALogP
9
HBA
2
HBD
96.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30ClN9OS
MW 552.11
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.95

Activity Summary

IC50 12 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.7 7.425 20.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.7 7.395 20.0 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.7 7.295 20.0 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.7 7.45 20.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.79 5.575 1610.0 2
A549
CHEMBL392
 IC50 5.59 5.59 2590.0 1
ADMET
CHEMBL612558
 IC50 4.56 4.56 27590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 20.0 nM 7.7 Inhibition of FGFR4 (unknown origin) 25736993
Fibroblast growth factor receptor 3 IC50 = 20.0 nM 7.7 Inhibition of FGFR3 (unknown origin) 25736993
Fibroblast growth factor receptor 2 IC50 = 20.0 nM 7.7 Inhibition of FGFR2 (unknown origin) 25736993
Fibroblast growth factor receptor 1 IC50 = 20.0 nM 7.7 Inhibition of FGFR1 (unknown origin) 25736993
Fibroblast growth factor receptor 2 IC50 = 63.0 nM 7.2 Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay 25736993
Fibroblast growth factor receptor 3 IC50 = 71.0 nM 7.15 Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay 25736993
Fibroblast growth factor receptor 1 IC50 = 82.0 nM 7.09 Inhibition of FGFR1 (unknown origin) after 90 mins by TR-FRET assay 25736993
Fibroblast growth factor receptor 4 IC50 = 130.0 nM 6.89 Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay 25736993
NON-PROTEIN TARGET IC50 = 1610.0 nM 5.79 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay 25736993
A549 IC50 = 2590.0 nM 5.59 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 25736993
NON-PROTEIN TARGET IC50 = 4370.0 nM 5.36 Cytotoxicity against human HeLa 229 cells after 72 hrs by MTT assay 25736993
ADMET IC50 = 27590.0 nM 4.56 Cytotoxicity against human HL7702 cells after 72 hrs by MTT assay 25736993

Literature References

PubMed DOI Target Context # Activities
25736993 10.1016/j.bmcl.2015.02.010 Fibroblast growth factor receptor 4 2
25736993 10.1016/j.bmcl.2015.02.010 Fibroblast growth factor receptor 3 2
25736993 10.1016/j.bmcl.2015.02.010 Fibroblast growth factor receptor 2 2
25736993 10.1016/j.bmcl.2015.02.010 Fibroblast growth factor receptor 1 2
25736993 10.1016/j.bmcl.2015.02.010 NON-PROTEIN TARGET 2
25736993 10.1016/j.bmcl.2015.02.010 A549 1
25736993 10.1016/j.bmcl.2015.02.010 ADMET 1

Data from ChEMBL 36 via Core Engine