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Compound Detail

CHEMBL3290105

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COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290105
Phase Preclinical
Structure Type MOL
InChI Key DJDJKAVIQKSVPS-UHFFFAOYSA-N
2
Targets
4
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
4.21
ALogP
6
HBA
2
HBD
102.7
PSA (Ų)
0.54
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 C25H26FN3O5
MW 467.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

Ki 2 meas. best 6.85
EC50 1 meas. best 7.72
IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 2
CHEMBL5106
 EC50 7.72 7.72 19.0 1
Neurotensin receptor type 2
CHEMBL5106
 IC50 6.85 6.85 140.0 1
Neurotensin receptor type 2
CHEMBL5106
 Ki 6.85 6.85 140.0 1
Neurotensin receptor type 1
CHEMBL3027
 Ki 5.49 5.49 3210.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 10.0 uM Rattus norvegicus
Ke 10.0 uM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurotensin receptor type 2 EC50 = 19.0 nM 7.72 Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inducti... 24856674
Neurotensin receptor type 2 IC50 = 140.0 nM 6.85 Antagonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inhi... 24856674
Neurotensin receptor type 2 Ki = 140.0 nM 6.85 Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins ... 24856674
Neurotensin receptor type 1 Ki = 3210.0 nM 5.49 Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by... 25881832

Literature References

PubMed DOI Target Context # Activities
24856674 10.1021/jm5003843 Neurotensin receptor type 2 4
25881832 10.1016/j.bmcl.2015.03.083 Neurotensin receptor type 1 2
24856674 10.1021/jm5003843 Neurotensin receptor type 1 1
24856674 10.1021/jm5003843 Unchecked 1
27369451 10.1016/j.bmc.2016.06.018 Apelin receptor 1

Data from ChEMBL 36 via Core Engine