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Compound Detail

CHEMBL2113012

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COc1cccc(N2CN(Cc3c(F)cccc3F)C(=O)N(C[C@H](N)c3ccccc3)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113012
Phase Preclinical
Structure Type MOL
InChI Key AQRXSPRQFWKMBM-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
4.50
ALogP
4
HBA
1
HBD
79.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24F2N4O3
MW 466.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

Ki 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 2.3 nM 8.64 Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor... 15664839

Literature References

PubMed DOI Target Context # Activities
15664839 10.1016/j.bmcl.2004.11.026 Gonadotropin-releasing hormone receptor 1

Data from ChEMBL 36 via Core Engine