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Compound Detail

CHEMBL3673455

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COc1ccc(COc2ccc(Cn3cnc4cc(N5CCC(C(C)(C)N)CC5)cnc43)cc2OC)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673455
Phase Preclinical
Structure Type MOL
InChI Key FHMPZYDTSRUDTD-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
4.42
ALogP
9
HBA
1
HBD
100.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N6O3
MW 516.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.04

Activity Summary

IC50 13 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.3 8.3 5.0 5
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.27 7.27 54.0 4
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.24 7.24 57.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 5.0 nM 8.3 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 5.0 nM 8.3 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 5.0 nM 8.3 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 5.0 nM 8.3 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 5.0 nM 8.3 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
High affinity nerve growth factor receptor IC50 = 54.0 nM 7.27 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 54.0 nM 7.27 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -
High affinity nerve growth factor receptor IC50 = 54.0 nM 7.27 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
High affinity nerve growth factor receptor IC50 = 54.0 nM 7.27 TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 57.0 nM 7.24 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -

Data from ChEMBL 36 via Core Engine