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Compound Detail

CHEMBL3099780

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COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099780
Phase Preclinical
Structure Type MOL
InChI Key DGSICICPWTYPLC-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.18
ALogP
7
HBA
2
HBD
115.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O5
MW 438.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.52

Activity Summary

EC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 1
CHEMBL4123
 EC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurotensin receptor type 1 EC50 = 66000.0 nM 4.18 Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP rep... 24332089

Literature References

PubMed DOI Target Context # Activities
24332089 10.1016/j.bmcl.2013.11.026 Neurotensin receptor type 1 2

Data from ChEMBL 36 via Core Engine