Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5290769

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290769
Phase Preclinical
Structure Type MOL
InChI Key YJKNBYBEJYUUHW-UHFFFAOYSA-N
5
Targets
17
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
4.02
ALogP
5
HBA
3
HBD
110.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClFN5O2
MW 441.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.31

Activity Summary

IC50 17 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1B
CHEMBL5310
 IC50 7.93 7.93 11.7 3
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.81 7.8075 15.5 4
Activin receptor type-1-like
CHEMBL5311
 IC50 5.34 5.34 4590.0 4
Activin receptor type-1
CHEMBL5903
 IC50 4.94 4.94 11400.0 3
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 4.81 4.81 15400.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 649.58 ng.hr.mL-1 Mus musculus
CL 96.67 mL.min-1.kg-1 Mus musculus
Cmax 990.0 nM Mus musculus
F 38.0 % Mus musculus
T1/2 2.23 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1B IC50 = 11.7 nM 7.93 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 11.7 nM 7.93 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1B IC50 = 11.7 nM 7.93 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 15.5 nM 7.81 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 15.5 nM 7.81 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 15.5 nM 7.81 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
TGF-beta receptor type-1 IC50 = 16.0 nM 7.8 Inhibition of human ALK5 autophosphorylation 36089110
Activin receptor type-1-like IC50 = 4590.0 nM 5.34 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 4590.0 nM 5.34 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 4590.0 nM 5.34 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 4590.0 nM 5.34 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1 IC50 = 11400.0 nM 4.94 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1 IC50 = 11400.0 nM 4.94 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1 IC50 = 11400.0 nM 4.94 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Bone morphogenetic protein receptor type-1A IC50 = 15400.0 nM 4.81 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Bone morphogenetic protein receptor type-1A IC50 = 15400.0 nM 4.81 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Bone morphogenetic protein receptor type-1A IC50 = 15400.0 nM 4.81 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -

Literature References

PubMed DOI Target Context # Activities
36089110 10.1016/j.bmcl.2022.128979 ADMET 7
36089110 10.1016/j.bmcl.2022.128979 TGF-beta receptor type-1 2

Data from ChEMBL 36 via Core Engine