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Compound Detail

CHEMBL5181852

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COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCNCC4)c3)n2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181852
Phase Preclinical
Structure Type MOL
InChI Key YYCRQWMDRNTZLT-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

542.4
MW (Da)
4.87
ALogP
11
HBA
3
HBD
123.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25Cl2N9O2
MW 542.43
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.88

Activity Summary

IC50 7 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.01 7.8467 1.0 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.6 7.37 2.5 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.58 7.58 26.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.34 6.34 456.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 13.23 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.98 nM 9.01 Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 2 IC50 = 2.53 nM 8.6 Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 3 IC50 = 10.9 nM 7.96 Inhibition of FGFR3 K650M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 4 IC50 = 26.3 nM 7.58 Inhibition of wild-type FGFR4 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 3 IC50 = 268.4 nM 6.57 Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 1 IC50 = 456.0 nM 6.34 Inhibition of FGFR1 V561M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 2 IC50 = 727.4 nM 6.14 Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity... 35436119

Literature References

PubMed DOI Target Context # Activities
35436119 10.1021/acs.jmedchem.1c01776 BaF3 13
35436119 10.1021/acs.jmedchem.1c01776 AN3-CA 11
35436119 10.1021/acs.jmedchem.1c01776 Unchecked 9
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 3 8
35436119 10.1021/acs.jmedchem.1c01776 J82 8
35436119 10.1021/acs.jmedchem.1c01776 ADMET 6
35436119 10.1021/acs.jmedchem.1c01776 KMS-11 5
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 2 3
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 1 2
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 4 1
35436119 10.1021/acs.jmedchem.1c01776 Cytochrome P450 1A2 1
35436119 10.1021/acs.jmedchem.1c01776 Cytochrome P450 2C9 1
35436119 10.1021/acs.jmedchem.1c01776 Cytochrome P450 2C19 1
35436119 10.1021/acs.jmedchem.1c01776 Cytochrome P450 2D6 1
35436119 10.1021/acs.jmedchem.1c01776 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine