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Compound Detail

CHEMBL4761556

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CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761556
Phase Preclinical
Structure Type MOL
InChI Key JZDJKWCLKGBXIC-LRVDEVEJSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

647.9
MW (Da)
7.86
ALogP
4
HBA
4
HBD
120.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H57N3O5
MW 647.90
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 1.06

Activity Summary

IC50 10 meas. best 6.02
Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 2
CHEMBL2068
 Ki 6.52 6.52 300.0 1
Ephrin type-A receptor 2
CHEMBL4105859
 IC50 6.02 6.02 950.0 1
Ephrin type-A receptor 2
CHEMBL2068
 IC50 5.82 5.82 1500.0 1
HUVEC
CHEMBL613979
 IC50 5.52 5.52 3000.0 1
Ephrin type-A receptor 5
CHEMBL4739679
 IC50 5.36 5.36 4400.0 1
Ephrin type-A receptor 3
CHEMBL2034794
 IC50 5.35 5.35 4500.0 1
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 5.19 5.19 6400.0 1
Ephrin type-A receptor 8
CHEMBL4739670
 IC50 5.11 5.11 7700.0 1
Ephrin type-B receptor 3
CHEMBL4739678
 IC50 4.96 4.96 11000.0 1
Ephrin type-B receptor 2
CHEMBL5961
 IC50 4.85 4.85 14000.0 1
Ephrin type-A receptor 6
CHEMBL4739690
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 2 Ki = 300.0 nM 6.52 Competitive inhibition of biotinylated ephrin-A1-Fc binding to EphA2 (unknown or... 32000051
Ephrin type-A receptor 2 IC50 = 950.0 nM 6.02 Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6... 32000051
Ephrin type-A receptor 2 IC50 = 1500.0 nM 5.82 Antagonist activity at EphA2-Fc in human PC3 cells assessed as reduction in ephr... 32000051
HUVEC IC50 = 3000.0 nM 5.52 Antiangiogenic activity in HUVEC assessed as reduction in number of polygons for... 32000051
Ephrin type-A receptor 5 IC50 = 4400.0 nM 5.36 Displacement of biotinylated ephrin-A1-Fc from rat EphA5 Fc preincubated for 1 h... 32000051
Ephrin type-A receptor 3 IC50 = 4500.0 nM 5.35 Displacement of biotinylated ephrin-A1-Fc from mouse EphA3 Fc preincubated for 1... 32000051
Ephrin type-A receptor 4 IC50 = 6400.0 nM 5.19 Displacement of biotinylated ephrin-A1-Fc from mouse EphA4 Fc preincubated for 1... 32000051
Ephrin type-A receptor 8 IC50 = 7700.0 nM 5.11 Displacement of biotinylated ephrin-A1-Fc from mouse EphA8 Fc preincubated for 1... 32000051
Ephrin type-B receptor 3 IC50 = 11000.0 nM 4.96 Displacement of biotinylated ephrin-B1-Fc from mouse EphB3 Fc preincubated for 1... 32000051
Ephrin type-B receptor 2 IC50 = 14000.0 nM 4.85 Displacement of biotinylated ephrin-B1-Fc from mouse EphB2 Fc preincubated for 1... 32000051
Ephrin type-A receptor 6 IC50 = 18000.0 nM 4.75 Displacement of biotinylated ephrin-A1-Fc from mouse EphA6 Fc preincubated for 1... 32000051

Literature References

PubMed DOI Target Context # Activities
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 2 4
32000051 10.1016/j.ejmech.2020.112083 HUVEC 4
32000051 10.1016/j.ejmech.2020.112083 Chorioallantoic membrane 2
32000051 10.1016/j.ejmech.2020.112083 PC-3 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-B receptor 3 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 1 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 3 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 4 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 5 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 6 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 7 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-A receptor 8 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-B receptor 2 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-B receptor 1 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-B receptor 4 1
32000051 10.1016/j.ejmech.2020.112083 Ephrin type-B receptor 6 1

Data from ChEMBL 36 via Core Engine