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Compound Detail

CHEMBL391544

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CCCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391544
Phase Preclinical
Structure Type MOL
InChI Key CTTTXVJAYGFTIK-SCNFYBLLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

588.7
MW (Da)
3.19
ALogP
9
HBA
3
HBD
163.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H44N2O9
MW 588.70
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 2.42

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P19
CHEMBL614064
 IC50 6.7 6.7 200.0 1
ADMET
CHEMBL612558
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P19 IC50 = 200.0 nM 6.7 Cytotoxicity against mouse P19 cells after 18 hrs 17442565
ADMET IC50 = 6700.0 nM 5.17 Neurotoxicity against mouse P19 derived neurons after 18 hrs 17442565

Literature References

PubMed DOI Target Context # Activities
17442565 10.1016/j.bmcl.2006.12.041 Molecular identity unknown 1
17442565 10.1016/j.bmcl.2006.12.041 ADMET 1
17442565 10.1016/j.bmcl.2006.12.041 P19 1
17442565 10.1016/j.bmcl.2006.12.041 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine