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Compound Detail

CHEMBL3673446

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COc1ccc(COc2ccc(Cn3cnc4cc(C5CCOCC5)ccc43)cc2OC)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673446
Phase Preclinical
Structure Type MOL
InChI Key NXYJKXDQFIZEFL-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.97
ALogP
7
HBA
0
HBD
67.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O4
MW 459.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.18

Activity Summary

IC50 13 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.57 7.57 27.0 5
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 6.59 6.59 257.0 4
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.1 6.1 793.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 27.0 nM 7.57 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 27.0 nM 7.57 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 27.0 nM 7.57 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 27.0 nM 7.57 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 27.0 nM 7.57 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
BDNF/NT-3 growth factors receptor IC50 = 257.0 nM 6.59 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 257.0 nM 6.59 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 257.0 nM 6.59 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 257.0 nM 6.59 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 793.0 nM 6.1 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 793.0 nM 6.1 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 793.0 nM 6.1 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 793.0 nM 6.1 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -

Data from ChEMBL 36 via Core Engine