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Compound Detail

CHEMBL4099337

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COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099337
Phase Preclinical
Structure Type MOL
InChI Key QPIFMCLNACVAAT-GEWABHDNSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
1.74
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26O7
MW 366.41
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.58

Activity Summary

IC50 13 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
 IC50 7.21 6.78 62.0 3
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 6.94 6.94 114.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.79 6.79 162.6 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.73 6.73 188.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 IC50 6.73 6.73 186.7 1
Activin receptor type-1
CHEMBL5903
 IC50 6.66 6.065 217.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.14 6.14 727.0 1
Activin receptor type-1B
CHEMBL5310
 IC50 5.56 5.56 2761.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.2 5.2 6267.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.14 5.14 7213.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1-like IC50 = 62.0 nM 7.21 Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]-AT... 28103025
Activin receptor type-1-like IC50 = 62.0 nM 7.21 Inhibition of human ALK1 using casein as substrate in presence of 10 uM ATP by r... 28103025
Vascular endothelial growth factor receptor 3 IC50 = 114.5 nM 6.94 Inhibition of human FLT4 using poly[Glu:Tyr] (4:1) as substrate in presence of [... 28103025
Vascular endothelial growth factor receptor 2 IC50 = 162.6 nM 6.79 Inhibition of human KDR using poly[Glu:Tyr] (4:1) as substrate in presence of [g... 28103025
Receptor-type tyrosine-protein kinase FLT3 IC50 = 188.0 nM 6.73 Inhibition of human FLT3 using EAIYAAPFAKKK peptide as substrate in presence of ... 28103025
Dual specificity mitogen-activated protein kinase kinase 2 IC50 = 186.7 nM 6.73 Inhibition of human MEK2 using ERK2 as substrate in presence of [gamma-33P]-ATP ... 28103025
Activin receptor type-1 IC50 = 217.0 nM 6.66 Inhibition of human ALK2 using casein as substrate in presence of 10 uM ATP by r... 28103025
Bone morphogenetic protein receptor type-1B IC50 = 727.0 nM 6.14 Inhibition of human ALK6 using casein as substrate in presence of 10 uM ATP by r... 28103025
Activin receptor type-1-like IC50 = 1213.0 nM 5.92 Inhibition of human ALK1 using casein as substrate in presence of 200 uM ATP by ... 28103025
Activin receptor type-1B IC50 = 2761.0 nM 5.56 Inhibition of human ALK4 using casein as substrate in presence of 10 uM ATP by r... 28103025
Activin receptor type-1 IC50 = 3353.0 nM 5.47 Inhibition of human ALK2 using casein as substrate in presence of 200 uM ATP by ... 28103025
Bone morphogenetic protein receptor type-1A IC50 = 6267.0 nM 5.2 Inhibition of human ALK3 using casein as substrate in presence of 10 uM ATP by r... 28103025
TGF-beta receptor type-1 IC50 = 7213.0 nM 5.14 Inhibition of human ALK5 using casein as substrate in presence of 10 uM ATP by r... 28103025

Literature References

PubMed DOI Target Context # Activities
28103025 10.1021/acs.jmedchem.6b01679 Activin receptor type-1-like 13
28103025 10.1021/acs.jmedchem.6b01679 HUVEC 5
28103025 10.1021/acs.jmedchem.6b01679 TGF-beta receptor type-1 4
28103025 10.1021/acs.jmedchem.6b01679 Receptor-type tyrosine-protein kinase FLT3 2
28103025 10.1021/acs.jmedchem.6b01679 Vascular endothelial growth factor receptor 3 2
28103025 10.1021/acs.jmedchem.6b01679 Vascular endothelial growth factor receptor 2 2
28103025 10.1021/acs.jmedchem.6b01679 Dual specificity mitogen-activated protein kinase kinase 2 2
28103025 10.1021/acs.jmedchem.6b01679 Dual specificity mitogen-activated protein kinase kinase 6 2
28103025 10.1021/acs.jmedchem.6b01679 Activin receptor type-1 2
28103025 10.1021/acs.jmedchem.6b01679 Bone morphogenetic protein receptor type-1A 2
28103025 10.1021/acs.jmedchem.6b01679 Activin receptor type-1B 2
28103025 10.1021/acs.jmedchem.6b01679 Bone morphogenetic protein receptor type-1B 2
28103025 10.1021/acs.jmedchem.6b01679 Unchecked 2
28103025 10.1021/acs.jmedchem.6b01679 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine