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Compound Detail

CHEMBL3673453

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COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5ccc(P(C)(C)=O)nc5)cnc43)cc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673453
Phase Preclinical
Structure Type MOL
InChI Key PMTYXROLPZFSKY-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

543.6
MW (Da)
4.97
ALogP
9
HBA
1
HBD
114.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N5O4P
MW 543.56
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.78

Activity Summary

IC50 13 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 9.7 9.7 0.2 4
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.3 9.3 0.5 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.7 8.7 2.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BDNF/NT-3 growth factors receptor IC50 = 0.2 nM 9.7 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 0.2 nM 9.7 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 0.2 nM 9.7 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 0.2 nM 9.7 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 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... -

Data from ChEMBL 36 via Core Engine