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Compound Detail

CHEMBL409297

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C=CCn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccc(OC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409297
Phase Preclinical
Structure Type MOL
InChI Key REIZBZBLICQUFC-IRXDYDNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
1.87
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O3
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 62000.0 nM 4.21 Antiproliferative activity against mouse tsFT210 cells after 48 hrs by WST-8 ass... 18321710

Literature References

PubMed DOI Target Context # Activities
18321710 10.1016/j.bmc.2008.02.050 NON-PROTEIN TARGET 1
18321710 10.1016/j.bmc.2008.02.050 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine