Compound Detail

CHEMBL1230714

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COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1230714
Phase	Preclinical
Structure Type	MOL
InChI Key	CJLMANFTWLNAKC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

352.4

MW (Da)

3.73

ALogP

HBA

HBD

86.8

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H20N2O4
MW	352.39
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	0.19

Activity Summary

IC50 13 meas. best 8.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	8.96	8.21	1.1	2
Activin receptor type-1-like CHEMBL5311	IC50	8.74	8.74	1.8	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	7.46	7.46	34.3	1
Unchecked CHEMBL612545	IC50	6.64	6.4967	230.0	3
TGF-beta receptor type-1 CHEMBL4439	IC50	6.55	6.01	280.0	2
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	6.28	6.21	526.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	1.1	nM	8.96	Inhibition of GST-tagged human recombinant ALK2 (145 to 509 residues) expressed ...	34780900
Activin receptor type-1-like	IC50	=	1.8	nM	8.74	Inhibition of GST-tagged human recombinant ALK1 expressed in baculovirus express...	34780900
Activin receptor type-1	IC50	=	35.0	nM	7.46	Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scinti...	25101911
Bone morphogenetic protein receptor type-1A	IC50	=	34.3	nM	7.46	Inhibition of GST-tagged human recombinant ALK3 expressed in insect cells using ...	34780900
Unchecked	IC50	=	230.0	nM	6.64	Inhibition of BMP2-induced BMP receptor type 1 ALK2 in mouse C2C12 cells after 3...	25101911
TGF-beta receptor type-1	IC50	=	280.0	nM	6.55	Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation c...	25101911
Unchecked	IC50	=	340.0	nM	6.47	Inhibition of BMP4-induced BMP receptor in mouse C2C12 cells after 30 mins by lu...	25101911
Unchecked	IC50	=	420.0	nM	6.38	Inhibition of BMP6-induced BMP receptor type 1 ALK2 in mouse C2C12 cells after 3...	25101911
Tyrosine-protein kinase Fyn	IC50	=	526.0	nM	6.28	ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential ...	-
Tyrosine-protein kinase Fyn	IC50	=	529.0	nM	6.28	ADP-Glo™ Kinase Assay: The ADP-Glo™ Kinase Assay is specifically designed to qua...	-
Tyrosine-protein kinase Fyn	IC50	=	723.0	nM	6.14	ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential ...	-
Tyrosine-protein kinase Fyn	IC50	=	723.0	nM	6.14	ADP-Glo™ Kinase Assay: The ADP-Glo™ Kinase Assay is specifically designed to qua...	-
TGF-beta receptor type-1	IC50	=	3400.0	nM	5.47	Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 min...	25101911

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	HEK-293T	8
25101911	10.1021/jm501177w	HepG2	6
-	10.6019/CHEMBL5303304	U2OS	6
-	10.6019/CHEMBL5303304	Fibroblast	5
25101911	10.1021/jm501177w	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
25101911	10.1021/jm501177w	TGF-beta receptor type-1	3
33038545	10.1016/j.bmcl.2020.127608	Paracentrotus lividus	3
25101911	10.1021/jm501177w	Activin receptor type-1	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
34780900	10.1016/j.bmcl.2021.128452	Activin receptor type-1-like	1
34780900	10.1016/j.bmcl.2021.128452	Activin receptor type-1	1
34780900	10.1016/j.bmcl.2021.128452	Bone morphogenetic protein receptor type-1A	1

Data from ChEMBL 36 via Core Engine