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Compound Detail

CHEMBL3673454

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COc1ccc(COc2ccc(Cn3cnc4cc(N5CCN(C)CC5)cnc43)cc2OC)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673454
Phase Preclinical
Structure Type MOL
InChI Key IIJKGBMUSGQZJO-UHFFFAOYSA-N
3
Targets
29
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.22
ALogP
9
HBA
0
HBD
77.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O3
MW 474.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

IC50 29 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.92 7.8369 12.0 13
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.18 6.965 66.0 8
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.75 6.61 179.0 8

Pharmacokinetic Data

Parameter Value Units Species
CL 33.0 mL.min-1.g-1 Homo sapiens
CL 130.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 12.0 nM 7.92 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 12.0 nM 7.92 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 12.0 nM 7.92 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 12.0 nM 7.92 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 12.0 nM 7.92 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed i... 38746878
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 In Vitro Studies: All assay reaction conditions for IC50 determinations were wit... -
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn... -
Macrophage colony-stimulating factor 1 receptor IC50 = 21.0 nM 7.68 Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by flu... 38746878
BDNF/NT-3 growth factors receptor IC50 = 66.0 nM 7.18 In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0... -
BDNF/NT-3 growth factors receptor IC50 = 66.0 nM 7.18 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 66.0 nM 7.18 TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna... -
BDNF/NT-3 growth factors receptor IC50 = 66.0 nM 7.18 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 179.0 nM 6.75 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
BDNF/NT-3 growth factors receptor IC50 = 179.0 nM 6.75 Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca... -
High affinity nerve growth factor receptor IC50 = 179.0 nM 6.75 In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0... -

Literature References

PubMed DOI Target Context # Activities
38746878 10.1021/acsmedchemlett.4c00110 Unchecked 5
38746878 10.1021/acsmedchemlett.4c00110 ADMET 3
38746878 10.1021/acsmedchemlett.4c00110 Macrophage colony-stimulating factor 1 receptor 2
38746878 10.1021/acsmedchemlett.4c00110 No relevant target 2
38746878 10.1021/acsmedchemlett.4c00110 Cytochrome P450 1

Data from ChEMBL 36 via Core Engine