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Compound Detail

CHEMBL4239085

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O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4239085
Phase Preclinical
Structure Type MOL
InChI Key RZAGOFCCJINLJO-ROSOWXQZSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.12
ALogP
6
HBA
2
HBD
83.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N3O4
MW 479.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.11

Activity Summary

IC50 12 meas. best 8.6
Ki 1 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-6
CHEMBL2111416
 Ki 10.2 10.2 0.1 1
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 8.6 8.6 2.5 2
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 8.0 8.0 10.0 2
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 7.6 7.6 25.1 2
Integrin alpha-V/beta-1
CHEMBL2111407
 IC50 6.9 6.9 125.9 2
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.6 6.6 251.2 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.5 4.45 31622.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-6 Ki = 0.0631 nM 10.2 Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay 30215258
Integrin alpha-V/beta-6 IC50 = 2.512 nM 8.6 Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-6 IC50 = 2.512 nM 8.6 Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cell... 31381331
Integrin alpha-V/beta-8 IC50 = 10.0 nM 8.0 Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-8 IC50 = 10.0 nM 8.0 Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cell... 31381331
Integrin alpha-V/beta-5 IC50 = 25.12 nM 7.6 Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-5 IC50 = 25.12 nM 7.6 Inhibition of integrin alphavbeta5 (unknown origin) expressed in human K562 cell... 31381331
Integrin alpha-V/beta-1 IC50 = 125.89 nM 6.9 Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells ... 30215258
Integrin alpha-V/beta-1 IC50 = 125.89 nM 6.9 Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cell... 31381331
Integrin alpha-V/beta-3 IC50 = 251.19 nM 6.6 Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-3 IC50 = 251.19 nM 6.6 Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cell... 31381331
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 31622.78 nM 4.5 Inhibition of human ERG expressed in HEK293 cells by Q-patch assay 30215258
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 39810.72 nM 4.4 Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch c... 30215258

Literature References

PubMed DOI Target Context # Activities
31381331 10.1021/acs.jmedchem.9b00819 No relevant target 3
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-6 2
30215258 10.1021/acs.jmedchem.8b00959 Voltage-gated inwardly rectifying potassium channel KCNH2 2
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-3 1
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-1 1
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-5 1
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-8 1
30215258 10.1021/acs.jmedchem.8b00959 No relevant target 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-1 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-3 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-5 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-8 1
31381331 10.1021/acs.jmedchem.9b00819 Integrin alpha-V/beta-6 1

Data from ChEMBL 36 via Core Engine