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Compound Detail

CHEMBL5288333

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CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@@H](C)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288333
Phase Preclinical
Structure Type MOL
InChI Key POMBIFQUJUHXAV-AWEZNQCLSA-N
4
Targets
14
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
4.91
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClFN4O2
MW 442.92
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

IC50 14 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1B
CHEMBL5310
 IC50 8.07 8.07 8.6 3
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.8 7.775 15.7 4
Activin receptor type-1-like
CHEMBL5311
 IC50 5.3 5.3 5010.0 4
Activin receptor type-1
CHEMBL5903
 IC50 4.98 4.98 10400.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 2325.33 ng.hr.mL-1 Mus musculus
CL 26.67 mL.min-1.kg-1 Mus musculus
Cmax 1570.0 nM Mus musculus
F 88.0 % Mus musculus
T1/2 2.57 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1B IC50 = 8.6 nM 8.07 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 8.6 nM 8.07 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 8.6 nM 8.07 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
TGF-beta receptor type-1 IC50 = 15.7 nM 7.8 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 15.7 nM 7.8 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 15.7 nM 7.8 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
TGF-beta receptor type-1 IC50 = 20.0 nM 7.7 Inhibition of human ALK5 autophosphorylation 36089110
Activin receptor type-1-like IC50 = 5010.0 nM 5.3 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 5010.0 nM 5.3 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 5010.0 nM 5.3 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 5010.0 nM 5.3 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1 IC50 = 10400.0 nM 4.98 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1 IC50 = 10400.0 nM 4.98 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1 IC50 = 10400.0 nM 4.98 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