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Compound Detail

CHEMBL3673436

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

Basic Information

ChEMBL ID CHEMBL3673436
Phase Preclinical
Structure Type MOL
InChI Key CXVBPWYIUWZVJO-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.66
ALogP
8
HBA
1
HBD
89.3
PSA (Ų)
0.36
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 C27H27N5O3
MW 469.55
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 16 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.52 9.104 0.3 5
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 9.52 9.344 0.3 5
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.7 8.7 2.0 5
NT-3 growth factor receptor
CHEMBL5608
 IC50 6.3 6.3 503.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of N-terminal GST tagged human TrkA cytoplasmic domain (436 to 790 am... 27779399
BDNF/NT-3 growth factors receptor IC50 = 0.3 nM 9.52 Inhibition of N-terminal GST tagged human TrkB cytoplasmic domain (456 to 822 am... 27779399
BDNF/NT-3 growth factors receptor IC50 = 0.5 nM 9.3 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 0.5 nM 9.3 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 0.5 nM 9.3 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 0.5 nM 9.3 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.0 nM 8.7 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.0 nM 8.7 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.0 nM 8.7 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.0 nM 8.7 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.0 nM 8.7 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
NT-3 growth factor receptor IC50 = 503.0 nM 6.3 Inhibition of N-terminal GST tagged human TrkC catalytic domain (456 to 825 amin... 27779399

Literature References

PubMed DOI Target Context # Activities
27779399 10.1021/acs.jmedchem.6b00964 High affinity nerve growth factor receptor 1
27779399 10.1021/acs.jmedchem.6b00964 BDNF/NT-3 growth factors receptor 1
27779399 10.1021/acs.jmedchem.6b00964 NT-3 growth factor receptor 1

Data from ChEMBL 36 via Core Engine