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Compound Detail

CHEMBL3678291

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COc1cc2c(cn1)C(Oc1ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc1OC)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678291
Phase Preclinical
Structure Type MOL
InChI Key OGKQRFCRLNVUPG-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
4.33
ALogP
10
HBA
1
HBD
115.1
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 C28H29N7O3
MW 511.59
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.10

Activity Summary

IC50 13 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.41 7.41 39.0 4
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.39 7.39 41.0 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.12 6.12 765.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 39.0 nM 7.41 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 39.0 nM 7.41 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 39.0 nM 7.41 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 39.0 nM 7.41 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 41.0 nM 7.39 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 41.0 nM 7.39 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 41.0 nM 7.39 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 41.0 nM 7.39 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
Macrophage colony-stimulating factor 1 receptor IC50 = 765.0 nM 6.12 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 765.0 nM 6.12 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 765.0 nM 6.12 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 765.0 nM 6.12 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 765.0 nM 6.12 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -

Data from ChEMBL 36 via Core Engine