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Compound Detail

CHEMBL411941

CYCLORGDFV
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CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411941
Name CYCLORGDFV
Phase Preclinical
Structure Type BOTH
InChI Key YYQUWEHEBOMRPH-NYUBLWNDSA-N
7
Targets
30
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

574.6
MW (Da)
-2.52
ALogP
7
HBA
8
HBD
247.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N8O7
MW 574.64
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 1.31

Activity Summary

IC50 30 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 9.96 8.9417 0.1 6
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 8.85 7.0069 1.4 16
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1
HUVEC
CHEMBL613979
 IC50 6.28 5.7133 530.0 3
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 5.43 5.43 3696.0 1
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 4.92 4.92 12000.0 1
Integrin alpha-5/beta-1
CHEMBL2095226
 IC50 4.46 4.46 34700.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax - - Rattus norvegicus
Cmax - - Canis lupus familiaris
F - % Rattus norvegicus
F - % Canis lupus familiaris
T1/2 - - Homo sapiens
T1/2 - - Rattus norvegicus
T1/2 - - Homo sapiens
T1/2 - - Homo sapiens
T1/2 - - Canis lupus familiaris
T1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-5 IC50 = 0.11 nM 9.96 Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor 16509596
Integrin alpha-V/beta-5 IC50 = 0.11 nM 9.96 Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 re... 18343671
Integrin alpha-V/beta-5 IC50 = 0.11 nM 9.96 Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor 16302808
Integrin alpha-V/beta-3 IC50 = 1.4 nM 8.85 Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in ... 27726366
Integrin alpha-V/beta-3 IC50 = 3.2 nM 8.49 Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 recep... 23140358
Integrin alpha-V/beta-3 IC50 = 3.2 nM 8.49 Displacement of biotinylated vitronectin from human integrin alphaVbeta3 measure... 27997164
Integrin alpha-V/beta-3 IC50 = 6.8 nM 8.17 Inhibition of vitronectin binding to human integrin alphaVbeta3 measured after 4... 29348803
Integrin alpha-V/beta-5 IC50 = 7.5 nM 8.12 Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 recep... 23140358
Integrin alpha-V/beta-3 IC50 = 10.0 nM 8.0 Inhibition of alphaV-beta3 interaction with vitronectin 8893849
Integrin alpha-V/beta-3 IC50 = 10.8 nM 7.97 Inhibition of vitronectin binding to integrin alphaVbeta3 in HDF pretreated for ... 29348803
Integrin alpha-V/beta-5 IC50 = 14.2 nM 7.85 Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells i... 27726366
Integrin alpha-V/beta-5 IC50 = 16.0 nM 7.8 Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in ... 27726366
Integrin alpha-V/beta-3 IC50 = 146.0 nM 6.84 Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reductio... 27726366
Integrin alpha-V/beta-3 IC50 = 196.0 nM 6.71 Displacement of [125I]echistatin from human placental integrin alphaVbeta3 recep... 18343671
Integrin alpha-V/beta-3 IC50 = 195.9 nM 6.71 Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor 16509596
Integrin alpha-V/beta-3 IC50 = 195.9 nM 6.71 Displacement of [125I]-echistatin from alphavbeta3 integrin receptor 16302808
Integrin alpha-V/beta-3 IC50 = 325.0 nM 6.49 Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in hu... 21349709
Unchecked IC50 = 500.0 nM 6.3 Binding affinity to integrin in human WM-115 cells after 30 mins by immobilized ... 23387527
HUVEC IC50 = 530.0 nM 6.28 Inhibition of HUVEC migration after 4 hrs 19081719
Integrin alpha-V/beta-3 IC50 = 600.0 nM 6.22 Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to ... 16982193

Literature References

PubMed DOI Target Context # Activities
16722631 10.1021/jm0508641 Unchecked 13
16722631 10.1021/jm0508641 Rattus norvegicus 7
16722631 10.1021/jm0508641 Homo sapiens 6
16722631 10.1021/jm0508641 Canis familiaris 5
16722631 10.1021/jm0508641 5-hydroxytryptamine receptor 1A 4
16722631 10.1021/jm0508641 Voltage-gated inwardly rectifying potassium channel KCNH2 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-5/beta-1 3
16722631 10.1021/jm0508641 Adrenergic receptor alpha-1 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-4/beta-1 3
19081719 10.1016/j.bmcl.2008.11.074 HUVEC 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-IIb/beta-3 3
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-3 2
29348803 10.1021/acsmedchemlett.7b00234 Integrin alpha-V/beta-3 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-6 2
20055426 10.1021/jm9013532 Integrin alpha-V/beta-3 2
16722631 10.1021/jm0508641 Alpha-2A adrenergic receptor 2
16722631 10.1021/jm0508641 Mus musculus 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-L/beta-2 (LFA-1) 2
16722631 10.1021/jm0508641 Sigma non-opioid intracellular receptor 1 2
27726366 10.1021/acs.jmedchem.6b00576 Integrin alpha-V/beta-5 2

Data from ChEMBL 36 via Core Engine