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Compound Detail

CHEMBL1915167

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COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915167
Phase Preclinical
Structure Type MOL
InChI Key QOMOGWIWTFYRRF-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.19
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O3
MW 315.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.58 4.58 26500.0 1
Aromatase
CHEMBL1978
 IC50 4.33 4.33 47300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26500.0 nM 4.58 Inhibition of TNF-alpha-induced NFkappaB activation in human HEK293 cells after ... 21978950
Aromatase IC50 = 47300.0 nM 4.33 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 Unchecked 3
21978950 10.1016/j.bmc.2011.09.020 NAD(P)H dehydrogenase [quinone] 1 3
21978950 10.1016/j.bmc.2011.09.020 Nitric oxide synthase, inducible 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