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Compound Detail

CHEMBL3526621

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Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3526621
Phase Preclinical
Structure Type MOL
InChI Key NRYXTTFKQXSWLA-SNVBAGLBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.70
ALogP
7
HBA
3
HBD
104.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN4O4
MW 386.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.11 7.11 78.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 78.0 nM 7.11 Inhibition of human recombinant VEGFR-2 21289073
Fibroblast growth factor receptor 1 IC50 = 760.0 nM 6.12 Inhibition of human recombinant FGFR-1 21289073

Literature References

PubMed DOI Target Context # Activities
21289073 10.1124/dmd.110.037341 Plasma 13
21989950 10.1124/dmd.111.042457 Liver microsome 7
22983304 10.1124/dmd.112.047340 Liver microsome 2
21289073 10.1124/dmd.110.037341 Liver microsome 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 2C9 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 2B6 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 2A6 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 2C8 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 2C19 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 3A5 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 2D6 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 3A4 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 1B1 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 1A2 1
21989950 10.1124/dmd.111.042457 Cytochrome P450 1A1 1
21289073 10.1124/dmd.110.037341 Fibroblast growth factor receptor 1 1
21289073 10.1124/dmd.110.037341 Vascular endothelial growth factor receptor 2 1
22983304 10.1124/dmd.112.047340 ADMET 1

Data from ChEMBL 36 via Core Engine