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Compound Detail

CHEMBL5291016

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CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5291016
Phase Preclinical
Structure Type MOL
InChI Key ATSRJSICZUBQJU-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

506.0
MW (Da)
4.08
ALogP
6
HBA
3
HBD
113.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClFN5O3S
MW 506.00
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.44

Activity Summary

IC50 11 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.46 7.4475 34.5 4
Activin receptor type-1B
CHEMBL5310
 IC50 6.98 6.98 105.0 3
Activin receptor type-1-like
CHEMBL5311
 IC50 5.16 5.16 6920.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 34.5 nM 7.46 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 34.5 nM 7.46 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 34.5 nM 7.46 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
TGF-beta receptor type-1 IC50 = 39.0 nM 7.41 Inhibition of human ALK5 autophosphorylation 36089110
Activin receptor type-1B IC50 = 105.0 nM 6.98 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 105.0 nM 6.98 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 105.0 nM 6.98 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 6920.0 nM 5.16 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 6920.0 nM 5.16 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 6920.0 nM 5.16 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 6920.0 nM 5.16 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 2
36089110 10.1016/j.bmcl.2022.128979 TGF-beta receptor type-1 2

Data from ChEMBL 36 via Core Engine