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Compound Detail

CHEMBL5177100

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COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177100
Phase Preclinical
Structure Type MOL
InChI Key OLFFNBYRJZHMRQ-CALCHBBNSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

581.5
MW (Da)
5.93
ALogP
10
HBA
3
HBD
109.3
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 C28H30Cl2N8O2
MW 581.51
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.75

Activity Summary

IC50 7 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.28 7.86 0.5 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.22 7.91 0.6 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.57 7.57 27.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.23 6.23 586.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 0.52 nM 9.28 Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 3 IC50 = 0.6 nM 9.22 Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 3 IC50 = 26.1 nM 7.58 Inhibition of FGFR3 K650M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 4 IC50 = 27.0 nM 7.57 Inhibition of wild-type FGFR4 (unknown origin) by radiometric kinase activity as... 35436119
Fibroblast growth factor receptor 3 IC50 = 116.3 nM 6.93 Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 2 IC50 = 362.9 nM 6.44 Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity... 35436119
Fibroblast growth factor receptor 1 IC50 = 586.2 nM 6.23 Inhibition of FGFR1 V561M mutant (unknown origin) by radiometric kinase activity... 35436119

Literature References

PubMed DOI Target Context # Activities
35436119 10.1021/acs.jmedchem.1c01776 BaF3 5
35436119 10.1021/acs.jmedchem.1c01776 Fibroblast growth factor receptor 3 4
35436119 10.1021/acs.jmedchem.1c01776 ADMET 4
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 AN3-CA 1
35436119 10.1021/acs.jmedchem.1c01776 KMS-11 1
35436119 10.1021/acs.jmedchem.1c01776 J82 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