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Compound Detail

CHEMBL3673439

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COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(CCN6CCOCC6)c5)ccc43)cc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673439
Phase Preclinical
Structure Type MOL
InChI Key DIGOSQFGMNNGOP-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
4.46
ALogP
10
HBA
1
HBD
101.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36N6O4
MW 568.68
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.37

Activity Summary

IC50 13 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 9.0 9.0 1.0 4
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.52 8.52 3.0 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.4 8.4 4.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BDNF/NT-3 growth factors receptor IC50 = 1.0 nM 9.0 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 1.0 nM 9.0 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 1.0 nM 9.0 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 1.0 nM 9.0 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -

Data from ChEMBL 36 via Core Engine