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Compound Detail

CHEMBL1915151

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C=CCOC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915151
Phase Preclinical
Structure Type MOL
InChI Key YXNZBFJOOQLJCP-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
2.39
ALogP
4
HBA
1
HBD
71.6
PSA (Ų)
0.70
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 C17H18N2O4
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.35 4.35 44800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 44800.0 nM 4.35 Inhibition of aromatase after 10 mins preincubation by plate reader relative to ... 21978950

Literature References

PubMed DOI Target Context # Activities
21978950 10.1016/j.bmc.2011.09.020 Nitric oxide synthase, inducible 2
21978950 10.1016/j.bmc.2011.09.020 Unchecked 2
21978950 10.1016/j.bmc.2011.09.020 NAD(P)H dehydrogenase [quinone] 1 2
21978950 10.1016/j.bmc.2011.09.020 Aromatase 2
21978950 10.1016/j.bmc.2011.09.020 MCF7 1

Data from ChEMBL 36 via Core Engine