Compound Detail

CHEMBL3678295

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COc1cc(C(C)n2cnc3cc(-c4cnn(C)c4)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3678295
Phase	Preclinical
Structure Type	MOL
InChI Key	LIGNPDHIOGZBEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

507.5

MW (Da)

6.05

ALogP

HBA

HBD

67.0

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H24F3N5O2
MW	507.52
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.39

Activity Summary

IC50 13 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.85	7.85	14.0	4
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.99	6.99	102.0	4
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.8	6.8	160.0	5

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BDNF/NT-3 growth factors receptor	IC50	=	14.0	nM	7.85	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
BDNF/NT-3 growth factors receptor	IC50	=	14.0	nM	7.85	In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0...	-
BDNF/NT-3 growth factors receptor	IC50	=	14.0	nM	7.85	TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-
BDNF/NT-3 growth factors receptor	IC50	=	14.0	nM	7.85	TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-
High affinity nerve growth factor receptor	IC50	=	102.0	nM	6.99	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
High affinity nerve growth factor receptor	IC50	=	102.0	nM	6.99	In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0...	-
High affinity nerve growth factor receptor	IC50	=	102.0	nM	6.99	TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-
High affinity nerve growth factor receptor	IC50	=	102.0	nM	6.99	TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	160.0	nM	6.8	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	160.0	nM	6.8	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	160.0	nM	6.8	In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	160.0	nM	6.8	c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	160.0	nM	6.8	c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn...	-

Data from ChEMBL 36 via Core Engine