Compound Detail

CHEMBL3673467

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COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc(C(C)(C)N)nn5)cnc43)cc2OC)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3673467
Phase	Preclinical
Structure Type	MOL
InChI Key	VCLCQJKIOXPDMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

500.6

MW (Da)

3.25

ALogP

HBA

HBD

128.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H28N8O3
MW	500.56
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.45

Activity Summary

IC50 15 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.15	8.0686	7.0	7
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.37	7.37	43.0	4
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.06	7.06	88.0	4

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	21.0	mL.min-1.g-1	Homo sapiens
CL	7.2	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	=	7.0	nM	8.15	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	7.0	nM	8.15	Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed i...	38746878
Macrophage colony-stimulating factor 1 receptor	IC50	=	7.0	nM	8.15	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	7.0	nM	8.15	In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carn...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	7.0	nM	8.15	c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	7.0	nM	8.15	c-FMS Activity: Reagents and consumables were purchased from Sigma Aldrich, Carn...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	26.0	nM	7.58	Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by flu...	38746878
BDNF/NT-3 growth factors receptor	IC50	=	43.0	nM	7.37	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
BDNF/NT-3 growth factors receptor	IC50	=	43.0	nM	7.37	In Vitro TrkB Activity: In a 384 well polypropylene plate, TrkB (0.6 nM, Carna 0...	-
BDNF/NT-3 growth factors receptor	IC50	=	43.0	nM	7.37	TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-
BDNF/NT-3 growth factors receptor	IC50	=	43.0	nM	7.37	TrkB Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-
High affinity nerve growth factor receptor	IC50	=	88.0	nM	7.06	Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Ca...	-
High affinity nerve growth factor receptor	IC50	=	88.0	nM	7.06	In Vitro TrkA Activity: In a 384 well polypropylene plate, TrkA (0.4 nM, Carna 0...	-
High affinity nerve growth factor receptor	IC50	=	88.0	nM	7.06	TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-
High affinity nerve growth factor receptor	IC50	=	88.0	nM	7.06	TrkA Activity: Reagents and consumables were purchased from Sigma Aldrich, Carna...	-

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