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Compound Detail

CHEMBL578829

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CC1=C(CCCNC(=O)NO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578829
Phase Preclinical
Structure Type MOL
InChI Key DXKOALYLEOGGFP-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.14
ALogP
4
HBA
4
HBD
98.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O4
MW 332.40
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.72

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Cytotoxicity against human MV522 cells after 48 hrs by trypan blue exclusion ass... 20067264

Literature References

PubMed DOI Target Context # Activities
20067264 10.1021/jm901384s NON-PROTEIN TARGET 1
20067264 10.1021/jm901384s Unchecked 1
20067264 10.1021/jm901384s ADMET 1

Data from ChEMBL 36 via Core Engine