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Compound Detail

CHEMBL1915176

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CC(C)CN1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915176
Phase Preclinical
Structure Type MOL
InChI Key CODVNZWRCKMGAX-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
2.64
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.90
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 C16H20N2O2
MW 272.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 72000.0 nM 4.14 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