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Compound Detail

CHEMBL4250148

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Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4250148
Phase Preclinical
Structure Type MOL
InChI Key JXJGHJUDGYCRBL-PXDATVDWSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.66
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.46
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 C29H37N5O2
MW 487.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.49

Activity Summary

IC50 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 8.1 8.1 7.9 1
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 8.1 8.1 7.9 1
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 7.4 7.4 39.8 1
Integrin alpha-V/beta-1
CHEMBL2111407
 IC50 7.4 7.4 39.8 1
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.0 6.0 1000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.9 4.7 12589.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-6 IC50 = 7.943 nM 8.1 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-5 IC50 = 39.81 nM 7.4 Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-1 IC50 = 39.81 nM 7.4 Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells ... 30215258
Integrin alpha-V/beta-3 IC50 = 1000.0 nM 6.0 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 Barracuda automated patch c... 30215258

Literature References

PubMed DOI Target Context # Activities
30215258 10.1021/acs.jmedchem.8b00959 Unchecked 4
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-5 1
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-8 1
30215258 10.1021/acs.jmedchem.8b00959 No relevant target 1

Data from ChEMBL 36 via Core Engine