Compound Detail

CHEMBL260015

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c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260015
Phase	Preclinical
Structure Type	MOL
InChI Key	IHLVSLOZUHKNMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

3.82

ALogP

HBA

HBD

65.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.43

Ki 2 meas. best 7.42

EC50 1 meas. best 6.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TGF-beta receptor type-1 CHEMBL4439	IC50	8.43	7.36	3.7	4
TGF-beta receptor type-1 CHEMBL4439	Ki	7.42	7.42	38.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.75	6.75	180.0	1
TGF-beta receptor type-2 CHEMBL4267	IC50	6.72	6.72	190.0	1
NIH3T3 CHEMBL614822	IC50	6.68	6.68	210.0	1
Mus musculus CHEMBL375	EC50	6.63	6.63	236.0	1
TGF-beta receptor type-2 CHEMBL4267	Ki	6.52	6.52	300.0	1
Unchecked CHEMBL612545	IC50	6.12	6.12	750.0	1

Parameter	Value	Units	Species
AUC	1000.0	ng.hr.mL-1	Rattus norvegicus
F	21.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TGF-beta receptor type-1	IC50	=	3.7	nM	8.43	Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect ce...	29422332
TGF-beta receptor type-1	IC50	=	38.0	nM	7.42	Inhibition of TGFbetaR1 (unknown origin)	38626523
TGF-beta receptor type-1	Ki	=	38.0	nM	7.42	Inhibition of TbetaR-1 (unknown origin) assessed as inhibition constant by ELISA...	32092587
TGF-beta receptor type-1	IC50	=	69.0	nM	7.16	Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells	18314943
NON-PROTEIN TARGET	IC50	=	180.0	nM	6.75	Antiproliferative activity against mink Mv1Lu-p3TP-Lux cells by luciferase repor...	18314943
TGF-beta receptor type-2	IC50	=	190.0	nM	6.72	Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF...	29422332
NIH3T3	IC50	=	210.0	nM	6.68	Antiproliferative activity against mouse NIH3T3 cells by [3H]thymidine assay	18314943
Mus musculus	EC50	=	236.0	nM	6.63	Inhibition of TGFbeta type receptor 1 in orally dosed human Calu6 cells xenograf...	18314943
TGF-beta receptor type-2	Ki	=	300.0	nM	6.52	Inhibition of TbetaR-2 (unknown origin) assessed as inhibition constant by ELISA...	32092587
TGF-beta receptor type-1	IC50	=	370.0	nM	6.43	Inhibition of TGFbetaR1 in human primary T-cells assessed as TGFbeta-stimulated ...	29422332
Unchecked	IC50	=	750.0	nM	6.12	Inhibition of TGFbetaR1 in mink Mv1Lu cells assessed as TGFbeta-stimulated PSMAD...	29422332

PubMed	DOI	Target Context	# Activities
18314943	10.1021/jm701199p	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
18314943	10.1021/jm701199p	Mus musculus	3
29422332	10.1016/j.bmc.2018.01.014	ADMET	3
18314943	10.1021/jm701199p	MAP kinase-activated protein kinase 2	2
18314943	10.1021/jm701199p	Rattus norvegicus	2
29422332	10.1016/j.bmc.2018.01.014	TGF-beta receptor type-1	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
18314943	10.1021/jm701199p	Mitogen-activated protein kinase 10	1
18314943	10.1021/jm701199p	Glycogen synthase kinase-3 beta	1
18314943	10.1021/jm701199p	Liver microsomes	1
18314943	10.1021/jm701199p	ADMET	1
18314943	10.1021/jm701199p	Mitogen-activated protein kinase 1	1
18314943	10.1021/jm701199p	Mitogen-activated protein kinase 11	1
18314943	10.1021/jm701199p	Dual specificity mitogen-activated protein kinase kinase 6	1
18314943	10.1021/jm701199p	Mitogen-activated protein kinase 14	1
18314943	10.1021/jm701199p	Plasma	1
18314943	10.1021/jm701199p	NIH3T3	1
38626523	10.1016/j.ejmech.2024.116395	TGF-beta receptor type-1	1

Data from ChEMBL 36 via Core Engine