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Compound Detail

CHEMBL1669706

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O=C(N[C@H]1CCCN(c2cccc(OC(F)(F)F)c2)C1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669706
Phase Preclinical
Structure Type MOL
InChI Key IVVBEQOYPRJRNG-LBPRGKRZSA-N
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
3.08
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19F3N2O2
MW 328.33
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.90

Activity Summary

Ki 2 meas. best 7.18
EC50 1 meas. best 7.92
IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 Ki 7.18 6.95 66.0 2
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 12.0 nM 7.92 Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked Ki = 66.0 nM 7.18 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked Ki = 190.0 nM 6.72 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked IC50 = 2100.0 nM 5.68 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644

Literature References

PubMed DOI Target Context # Activities
21237644 10.1016/j.bmcl.2010.12.068 Unchecked 9

Data from ChEMBL 36 via Core Engine