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Compound Detail

CHEMBL3775687

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CC(C)COc1cccc(Oc2ccc3c(c2)n(C)c(=O)n3C)c1

Basic Information

ChEMBL ID CHEMBL3775687
Phase Preclinical
Structure Type MOL
InChI Key VHGMYVXHAMPJTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.70
ALogP
5
HBA
0
HBD
45.4
PSA (Ų)
0.72
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 C19H22N2O3
MW 326.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription intermediary factor 1-alpha
CHEMBL3108638
IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
26061247 10.1021/acs.jmedchem.5b00405 Transcription intermediary factor 1-alpha 2
26061247 10.1021/acs.jmedchem.5b00405 No relevant target 1

Data from ChEMBL 36 via Core Engine