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Compound Detail

CHEMBL2204809

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CC(C)(C)c1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204809
Phase Preclinical
Structure Type MOL
InChI Key BLNLXTRTQKDOKQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.11
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O4S
MW 404.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 17000.0 nM 4.77 Inhibition of PCP after 1 hr by fluorescence assay 23134659

Literature References

PubMed DOI Target Context # Activities
23134659 10.1016/j.bmcl.2012.10.067 Bone morphogenetic protein 1 1

Data from ChEMBL 36 via Core Engine