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Compound Detail

CHEMBL3678287

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COc1cc(Cn2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1csc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678287
Phase Preclinical
Structure Type MOL
InChI Key JUNWLAORTWKJOM-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

515.5
MW (Da)
4.53
ALogP
10
HBA
1
HBD
105.9
PSA (Ų)
0.34
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 C23H20F3N7O2S
MW 515.52
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.79

Activity Summary

IC50 13 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.7 9.7 0.2 4
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 9.7 9.7 0.2 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.15 8.15 7.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 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 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 0.2 nM 9.7 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
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... -
High affinity nerve growth factor receptor IC50 = 0.2 nM 9.7 TrkA 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 = 0.2 nM 9.7 TrkA 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... -
Macrophage colony-stimulating factor 1 receptor IC50 = 7.0 nM 8.15 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 7.0 nM 8.15 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 7.0 nM 8.15 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 7.0 nM 8.15 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 7.0 nM 8.15 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -

Data from ChEMBL 36 via Core Engine