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Compound Detail

CHEMBL4244784

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O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4244784
Phase Preclinical
Structure Type MOL
InChI Key AVGZVNRRKZUYJJ-CLIADVIRSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
4.46
ALogP
5
HBA
2
HBD
74.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N3O3
MW 463.62
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.04

Activity Summary

IC50 14 meas. best 8.7
Ki 1 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-6
CHEMBL2111416
 Ki 10.7 10.7 0.0 1
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 8.7 8.7 2.0 2
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 8.1 8.05 7.9 2
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 7.4 7.35 39.8 2
Integrin alpha-V/beta-1
CHEMBL2111407
 IC50 7.2 7.2 63.1 2
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.7 6.65 199.5 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.9 4.55 12589.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-6 Ki = 0.01995 nM 10.7 Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay 30215258
Integrin alpha-V/beta-6 IC50 = 1.995 nM 8.7 Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-6 IC50 = 1.995 nM 8.7 Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-8 IC50 = 7.943 nM 8.1 Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells ... 30215258
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-5 IC50 = 39.81 nM 7.4 Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-5 IC50 = 50.12 nM 7.3 Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-1 IC50 = 63.1 nM 7.2 Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells ... 30215258
Integrin alpha-V/beta-1 IC50 = 63.1 nM 7.2 Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells ... 30215258
Integrin alpha-V/beta-3 IC50 = 199.53 nM 6.7 Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-3 IC50 = 251.19 nM 6.6 Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells ... 30215258
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12589.25 nM 4.9 Inhibition of human ERG expressed in HEK293 cells by Q-patch assay 30215258
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
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
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-6 4
30215258 10.1021/acs.jmedchem.8b00959 Voltage-gated inwardly rectifying potassium channel KCNH2 4
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-3 2
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-1 2
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-5 2
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-8 2
30215258 10.1021/acs.jmedchem.8b00959 No relevant target 2
30215258 10.1021/acs.jmedchem.8b00959 ADMET 1

Data from ChEMBL 36 via Core Engine