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Compound Detail

CHEMBL3673466

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COc1ccc(COc2ccc(Cn3cnc4cc(-c5nnc(C6CCNCC6)o5)cnc43)cc2OC)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673466
Phase Preclinical
Structure Type MOL
InChI Key NFYFLWXBIHYPII-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

527.6
MW (Da)
3.99
ALogP
11
HBA
1
HBD
122.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N7O4
MW 527.59
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.29

Activity Summary

IC50 13 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.89 7.89 13.0 5
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.29 7.29 51.0 4
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.24 7.24 57.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 13.0 nM 7.89 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 13.0 nM 7.89 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 13.0 nM 7.89 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 13.0 nM 7.89 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 13.0 nM 7.89 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
High affinity nerve growth factor receptor IC50 = 51.0 nM 7.29 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 51.0 nM 7.29 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 51.0 nM 7.29 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 51.0 nM 7.29 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -

Data from ChEMBL 36 via Core Engine