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Compound Detail

CHEMBL3678301

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COc1cc(C(C)n2c(N)nc3cc(C#CCCO)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678301
Phase Preclinical
Structure Type MOL
InChI Key HIKKZNRTRHJLST-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
4.36
ALogP
8
HBA
2
HBD
108.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24F3N5O3
MW 511.50
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.97

Activity Summary

IC50 13 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.0 8.4175 1.0 4
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 9.0 8.5425 1.0 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.99 6.886 102.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor 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 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... -
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... -
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 TrkA 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... -
BDNF/NT-3 growth factors receptor IC50 = 68.0 nM 7.17 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
Macrophage colony-stimulating factor 1 receptor IC50 = 102.0 nM 6.99 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 137.0 nM 6.86 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 137.0 nM 6.86 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 137.0 nM 6.86 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 137.0 nM 6.86 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
High affinity nerve growth factor receptor IC50 = 215.0 nM 6.67 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -

Data from ChEMBL 36 via Core Engine