Compound Detail

CHEMBL4548795

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COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4548795
Phase	Preclinical
Structure Type	MOL
InChI Key	RIWTUJFFSTVYPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

462.6

MW (Da)

4.50

ALogP

HBA

HBD

71.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C27H31FN4O2
MW	462.57
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-0.95

Activity Summary

IC50 33 meas. best 8.52

EC50 6 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	8.52	7.951	3.0	10
Activin receptor type-1-like CHEMBL5311	IC50	8.15	7.7933	7.0	3
Activin receptor type-1B CHEMBL5310	IC50	7.89	6.13	13.0	4
Activin receptor type-1 CHEMBL5903	EC50	7.89	7.89	13.0	1
ALK1/2 CHEMBL6066857	IC50	7.8	6.4867	16.0	3
TRAF2 and NCK-interacting protein kinase CHEMBL4527	IC50	7.39	7.39	41.0	2
Activin receptor type-1-like CHEMBL5311	EC50	7.08	7.08	83.0	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	7.06	6.6367	88.0	3
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	6.78	6.61	168.0	3
Bone morphogenetic protein receptor type-1A CHEMBL5275	EC50	6.27	6.27	536.0	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	EC50	5.79	5.79	1628.0	1
TGF-beta receptor type-1 CHEMBL4439	IC50	5.71	5.52	1950.0	5
TGF-beta receptor type-1 CHEMBL4439	EC50	5.1	5.1	7932.0	1
Activin receptor type-1B CHEMBL5310	EC50	5.07	5.07	8424.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	4630.0	ng.hr.mL-1	Mus musculus
Cmax	3567.03	nM	Mus musculus
Cmax	3000.0	nM	Mus musculus
F	71.0	%	Mus musculus
T1/2	2.61	hr	Mus musculus
T1/2	1.3	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	3.0	nM	8.52	Inhibition of ALK2 G328V mutant (unknown origin)	32369358
Activin receptor type-1	IC50	=	5.0	nM	8.3	Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33...	32369358
Activin receptor type-1	IC50	=	5.0	nM	8.3	Inhibition of ALK2 (unknown origin)	39023313
Activin receptor type-1	IC50	=	6.0	nM	8.22	Inhibition of ALK2 R258G mutant (unknown origin)	32369358
Activin receptor type-1	IC50	=	6.0	nM	8.22	Inhibition of human ALK2 R206H mutant using casein as substrate in presence of 1...	32369358
Activin receptor type-1-like	IC50	=	7.0	nM	8.15	Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP...	39023313
Activin receptor type-1-like	IC50	=	7.0	nM	8.15	Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB000...	-
Activin receptor type-1	EC50	=	13.0	nM	7.89	Inhibition of ALK2 NanoLuc fusion construct (unknown origin) incubated for 2 hrs...	39023313
Activin receptor type-1	IC50	=	13.0	nM	7.89	Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB000...	-
Activin receptor type-1B	IC50	=	13.0	nM	7.89	Cellular target engagement assay with: ACVR1B	-
Activin receptor type-1	IC50	=	14.0	nM	7.85	Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB000...	-
Activin receptor type-1	IC50	=	14.0	nM	7.85	Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP...	39023313
ALK1/2	IC50	=	16.0	nM	7.8	Inhibition of ALK1/2 in HEK293 cells transfected with BMP response element lucif...	39023313
TRAF2 and NCK-interacting protein kinase	IC50	=	41.0	nM	7.39	Inhibition of human TNIK using RLGRDKYKTLRQIRQ as substrate in presence of [gamm...	39023313
TRAF2 and NCK-interacting protein kinase	IC50	=	41.0	nM	7.39	Selectivity interaction (Kinase panel (biochemical assay, Reaction Biology)) EUB...	-
Activin receptor type-1	IC50	=	52.0	nM	7.28	Inhibition of C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in...	32369358
Activin receptor type-1	IC50	=	83.0	nM	7.08	Cellular target engagement assay with: ACVR1	-
Activin receptor type-1-like	IC50	=	83.0	nM	7.08	Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB000...	-
Activin receptor type-1-like	EC50	=	83.0	nM	7.08	Inhibition of ALK1 NanoLuc fusion construct (unknown origin) incubated for 2 hrs...	39023313
Bone morphogenetic protein receptor type-1B	IC50	=	88.0	nM	7.06	Selectivity interaction (Kinase panel (biochemical assay, Reaction Biology)) EUB...	-

Literature References

PubMed	DOI	Target Context	# Activities
39023313	10.1021/acs.jmedchem.4c00629	ALK1/2	17
32369358	10.1021/acs.jmedchem.0c00395	ADMET	10
39023313	10.1021/acs.jmedchem.4c00629	Unchecked	9
39023313	10.1021/acs.jmedchem.4c00629	ADMET	9
32369358	10.1021/acs.jmedchem.0c00395	Activin receptor type-1	6
-	10.6019/CHEMBL5465560	Bone morphogenetic protein receptor type-1B	3
39023313	10.1021/acs.jmedchem.4c00629	Activin receptor type-1	3
39023313	10.1021/acs.jmedchem.4c00629	Bone morphogenetic protein receptor type-1B	2
-	10.6019/CHEMBL5058541	Activin receptor type-1B	2
-	10.6019/CHEMBL5058541	Activin receptor type-1	2
-	10.6019/CHEMBL5465560	TRAF2 and NCK-interacting protein kinase	2
-	10.6019/CHEMBL5465560	Bone morphogenetic protein receptor type-1A	2
-	10.6019/CHEMBL5465560	Activin receptor type-1B	2
39023313	10.1021/acs.jmedchem.4c00629	Activin receptor type-1-like	2
39023313	10.1021/acs.jmedchem.4c00629	TGF-beta receptor type-1	2
39023313	10.1021/acs.jmedchem.4c00629	TRAF2 and NCK-interacting protein kinase	2
-	10.6019/CHEMBL5465560	TGF-beta receptor type-1	2
39023313	10.1021/acs.jmedchem.4c00629	Activin receptor type-1B	2
32369358	10.1021/acs.jmedchem.0c00395	Unchecked	2
32369358	10.1021/acs.jmedchem.0c00395	TGF-beta receptor type-1	2

Data from ChEMBL 36 via Core Engine