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Compound Detail

CHEMBL4303275

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CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303275
Phase Preclinical
Structure Type MOL
InChI Key PFMPOBVAYMTUOX-GOSISDBHSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
0.11
ALogP
7
HBA
3
HBD
119.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O4
MW 358.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 5 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 8.92 8.92 1.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.17 7.17 67.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.54 6.54 290.0 1
Unchecked
CHEMBL612545
 IC50 6.51 6.325 307.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 3 IC50 = 1.2 nM 8.92 Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-A... 31513411
Vascular endothelial growth factor receptor 2 IC50 = 67.0 nM 7.17 Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-A... 31513411
Receptor-type tyrosine-protein kinase FLT3 IC50 = 290.0 nM 6.54 Inhibition of human FLT3 using EAIYAAPFAKKK substrate and [gamma-33P]-ATP by rad... 31513411
Unchecked IC50 = 307.0 nM 6.51 Antiproliferative activity against VEGF-C-induced human dermal lymphatic endothe... 34351741
Unchecked IC50 = 720.0 nM 6.14 Antiproliferative activity against VEGF-D-induced human dermal lymphatic endothe... 34351741

Literature References

PubMed DOI Target Context # Activities
34351741 10.1021/acs.jmedchem.1c00678 ADMET 12
34351741 10.1021/acs.jmedchem.1c00678 Unchecked 8
31513411 10.1021/acs.jmedchem.9b01025 Vascular endothelial growth factor receptor 2 4
31513411 10.1021/acs.jmedchem.9b01025 HUVEC 3
31513411 10.1021/acs.jmedchem.9b01025 Vascular endothelial growth factor receptor 3 2
31513411 10.1021/acs.jmedchem.9b01025 Receptor-type tyrosine-protein kinase FLT3 2
34351741 10.1021/acs.jmedchem.1c00678 MDA-MB-231 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
34351741 10.1021/acs.jmedchem.1c00678 MDA-MB-436 1
34351741 10.1021/acs.jmedchem.1c00678 Vascular endothelial growth factor receptor 3 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31513411 10.1021/acs.jmedchem.9b01025 ADMET 1
31513411 10.1021/acs.jmedchem.9b01025 Mus musculus 1
31513411 10.1021/acs.jmedchem.9b01025 Unchecked 1
31513411 10.1021/acs.jmedchem.9b01025 BaF3 1

Data from ChEMBL 36 via Core Engine