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Compound Detail

CHEMBL3740215

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CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3740215
Phase Preclinical
Structure Type MOL
InChI Key USAGMBIHSOSBKT-BBTUJRGHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
3.45
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31NO3
MW 345.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.33

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.12 5.12 7650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7650.0 nM 5.12 Antiproliferative activity against human MDA-MB-231 cells after 96 hrs by SRB as... 27187855

Literature References

PubMed DOI Target Context # Activities
27187855 10.1016/j.ejmech.2016.04.071 NON-PROTEIN TARGET 3
26375352 10.1016/j.ejmech.2015.08.057 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine