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Compound Detail

CHEMBL2216830

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C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216830
Phase Preclinical
Structure Type MOL
InChI Key DNVFTXQYIYFQBW-UHFFFAOYSA-N
7
Targets
20
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

656.6
MW (Da)
6.61
ALogP
8
HBA
2
HBD
112.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C32H39Cl2N7O4
MW 656.62
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.07

Activity Summary

IC50 19 meas. best 8.64
EC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.64 8.425 2.3 4
Unchecked
CHEMBL612545
 IC50 8.54 8.54 2.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.44 8.24 3.6 4
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.22 8.07 6.0 4
Fibroblast growth factor receptor 1
CHEMBL3650
 EC50 7.85 7.85 14.0 1
NCI-H520
CHEMBL614099
 IC50 6.92 6.92 121.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.72 6.65 189.0 4
SW780
CHEMBL1075595
 IC50 6.56 6.56 277.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 39.81 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 87.1 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.3 nM 8.64 Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residue... 28523108
Fibroblast growth factor receptor 2 IC50 = 2.29 nM 8.64 Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residue... 28521156
Unchecked IC50 = 2.9 nM 8.54 Antiproliferative activity against human FGFR2-amplified SUM52 cells after 5 day... 28521156
Fibroblast growth factor receptor 1 IC50 = 3.6 nM 8.44 Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residue... 28523108
Fibroblast growth factor receptor 1 IC50 = 3.65 nM 8.44 Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 ... 28521156
Fibroblast growth factor receptor 3 IC50 = 6.0 nM 8.22 Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residue... 28523108
Fibroblast growth factor receptor 3 IC50 = 5.99 nM 8.22 Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 ... 28521156
Fibroblast growth factor receptor 2 IC50 = 6.2 nM 8.21 Inhibition of FGFR2 22621397
Fibroblast growth factor receptor 2 IC50 = 6.2 nM 8.21 Inhibition of recombinant FGFR2 (unknown origin) incubated for 1 hr in presence ... 31761386
Fibroblast growth factor receptor 1 IC50 = 9.2 nM 8.04 Inhibition of recombinant FGFR1 22621397
Fibroblast growth factor receptor 1 IC50 = 9.2 nM 8.04 Inhibition of recombinant FGFR1 (unknown origin) incubated for 1 hr in presence ... 31761386
Fibroblast growth factor receptor 3 IC50 = 11.9 nM 7.92 Inhibition of FGFR3 22621397
Fibroblast growth factor receptor 3 IC50 = 11.9 nM 7.92 Inhibition of recombinant FGFR3 (unknown origin) incubated for 1 hr in presence ... 31761386
Fibroblast growth factor receptor 1 EC50 = 14.0 nM 7.85 Inhibition of Tel-fused FGFR1 (unknown origin) expressed in mouse Ba/F3 cells as... 28986130
NCI-H520 IC50 = 121.0 nM 6.92 Antiproliferative activity against human FGFR1-amplified NCI-H520 cells after 7 ... 28521156
Fibroblast growth factor receptor 4 IC50 = 189.0 nM 6.72 Inhibition of FGFR4 22621397
Fibroblast growth factor receptor 4 IC50 = 189.0 nM 6.72 Inhibition of recombinant FGFR4 (unknown origin) incubated for 1 hr in presence ... 31761386
Fibroblast growth factor receptor 4 IC50 = 261.3 nM 6.58 Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residu... 28523108
Fibroblast growth factor receptor 4 IC50 = 261.0 nM 6.58 Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338... 28521156
SW780 IC50 = 277.0 nM 6.56 Antiproliferative activity against human FGFR3-amplified SW780 cells after 5 day... 28521156

Literature References

PubMed DOI Target Context # Activities
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 3 4
- 10.6019/CHEMBL3301361 ADMET 3
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 2 3
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 1 3
28521156 10.1016/j.ejmech.2017.04.049 Unchecked 1
31761386 10.1016/j.ejmech.2019.111884 Fibroblast growth factor receptor 4 1
31761386 10.1016/j.ejmech.2019.111884 Fibroblast growth factor receptor 2 1
31761386 10.1016/j.ejmech.2019.111884 Fibroblast growth factor receptor 1 1
28986130 10.1016/j.ejmech.2017.09.024 Fibroblast growth factor receptor 1 1
28521156 10.1016/j.ejmech.2017.04.049 Fibroblast growth factor receptor 4 1
28521156 10.1016/j.ejmech.2017.04.049 NCI-H520 1
28521156 10.1016/j.ejmech.2017.04.049 SW780 1
22621397 10.1021/jm3003203 Fibroblast growth factor receptor 4 1
28523108 10.1021/acsmedchemlett.7b00091 Fibroblast growth factor receptor 4 1
28523108 10.1021/acsmedchemlett.7b00091 Fibroblast growth factor receptor 3 1
28523108 10.1021/acsmedchemlett.7b00091 Fibroblast growth factor receptor 2 1
28523108 10.1021/acsmedchemlett.7b00091 Fibroblast growth factor receptor 1 1
- 10.6019/CHEMBL3301361 No relevant target 1
22621397 10.1021/jm3003203 Fibroblast growth factor receptor 1 1
22621397 10.1021/jm3003203 Fibroblast growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine