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Compound Detail

CHEMBL3678300

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COc1cc(C(C)n2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678300
Phase Preclinical
Structure Type MOL
InChI Key ZWIVMZNSHMYADK-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
5.02
ALogP
9
HBA
1
HBD
105.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24F3N7O2
MW 523.52
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.46

Activity Summary

IC50 13 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.4 8.6375 0.4 4
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 9.22 8.58 0.6 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.72 7.594 19.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 0.4 nM 9.4 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 0.4 nM 9.4 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 0.4 nM 9.4 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 0.6 nM 9.22 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 0.6 nM 9.22 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 0.6 nM 9.22 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
Macrophage colony-stimulating factor 1 receptor IC50 = 19.0 nM 7.72 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 19.0 nM 7.72 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 19.0 nM 7.72 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 19.0 nM 7.72 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 82.0 nM 7.09 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
BDNF/NT-3 growth factors receptor IC50 = 219.0 nM 6.66 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 449.0 nM 6.35 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -

Data from ChEMBL 36 via Core Engine