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Compound Detail

CHEMBL3678293

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COc1ccc(COc2ccc(C(C)n3c(N)nc4cc(-c5ccc(F)cc5)ccc43)cc2OC)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678293
Phase Preclinical
Structure Type MOL
InChI Key JZQQDBFGYACTPW-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
6.03
ALogP
7
HBA
1
HBD
84.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27FN4O3
MW 498.56
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.22

Activity Summary

IC50 13 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.43 7.43 37.0 4
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.07 7.07 85.0 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.16 6.16 686.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BDNF/NT-3 growth factors receptor IC50 = 37.0 nM 7.43 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 37.0 nM 7.43 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 37.0 nM 7.43 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 37.0 nM 7.43 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 85.0 nM 7.07 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 85.0 nM 7.07 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 85.0 nM 7.07 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 85.0 nM 7.07 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
Macrophage colony-stimulating factor 1 receptor IC50 = 686.0 nM 6.16 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 686.0 nM 6.16 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 686.0 nM 6.16 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 686.0 nM 6.16 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 686.0 nM 6.16 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -

Data from ChEMBL 36 via Core Engine