Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4473548

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1CN(C(=O)CCCC(=O)N2C[C@@H](C)c3c2cc(O)c2ccccc32)c2cc(O)c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473548
Phase Preclinical
Structure Type MOL
InChI Key AGHOQYDPQAQJNL-RTBURBONSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
6.17
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30N2O4
MW 494.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.10

Activity Summary

IC50 8 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.74 6.74 182.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.48 6.48 330.0 1
Tyrosine-protein kinase ABL2
CHEMBL4014
 IC50 6.27 6.27 540.0 1
A549
CHEMBL392
 IC50 6.18 6.18 663.0 1
Jurkat
CHEMBL397
 IC50 6.18 6.18 660.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 5.68 5.68 2100.0 1
Alcohol dehydrogenase 1A
CHEMBL1970
 IC50 5.25 5.25 5600.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 182.0 nM 6.74 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30620194
Vascular endothelial growth factor receptor 2 IC50 = 330.0 nM 6.48 Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (D807 to V1356 resi... 30620194
Tyrosine-protein kinase ABL2 IC50 = 540.0 nM 6.27 Inhibition of recombinant human N-terminal GST/His6-tagged ABL2 (M1 to P650 resi... 30620194
Jurkat IC50 = 660.0 nM 6.18 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 30620194
A549 IC50 = 663.0 nM 6.18 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 30620194
Vascular endothelial growth factor receptor 1 IC50 = 2100.0 nM 5.68 Inhibition of recombinant human N-terminal GST-tagged VEGFR1 (K784 to I1338 resi... 30620194
Alcohol dehydrogenase 1A IC50 = 5600.0 nM 5.25 Inhibition of ADH1 (unknown origin) preincubated for 2 hrs followed by substrate... 30620194
Mast/stem cell growth factor receptor Kit IC50 = 8300.0 nM 5.08 Inhibition of recombinant human N-terminal GST/His6-tagged c-KIT (T544 to V976 r... 30620194

Literature References

PubMed DOI Target Context # Activities
30620194 10.1021/acs.jnatprod.8b00233 Unchecked 3
30620194 10.1021/acs.jnatprod.8b00233 Tyrosine-protein kinase ABL2 2
30620194 10.1021/acs.jnatprod.8b00233 Mast/stem cell growth factor receptor Kit 2
30620194 10.1021/acs.jnatprod.8b00233 Vascular endothelial growth factor receptor 1 2
30620194 10.1021/acs.jnatprod.8b00233 Vascular endothelial growth factor receptor 2 2
30620194 10.1021/acs.jnatprod.8b00233 PBMC 2
30620194 10.1021/acs.jnatprod.8b00233 MIA PaCa-2 2
30620194 10.1021/acs.jnatprod.8b00233 Vascular endothelial growth factor receptor 3 1
30620194 10.1021/acs.jnatprod.8b00233 CCRF-CEM 1
30620194 10.1021/acs.jnatprod.8b00233 ADR5000 cell line 1
30620194 10.1021/acs.jnatprod.8b00233 Jurkat 1
30620194 10.1021/acs.jnatprod.8b00233 A549 1
30620194 10.1021/acs.jnatprod.8b00233 Alcohol dehydrogenase 1A 1

Data from ChEMBL 36 via Core Engine