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Compound Detail

CHEMBL4570744

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COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](O)C4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570744
Phase Preclinical
Structure Type MOL
InChI Key SQSASMLYFCBHPV-NRFANRHFSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
4.47
ALogP
6
HBA
1
HBD
61.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N4O2
MW 444.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

EC50 5 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 1
CHEMBL4123
 EC50 6.0 5.92 1010.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurotensin receptor type 1 EC50 = 1010.0 nM 6.0 Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in ... 31390201
Neurotensin receptor type 1 EC50 = 1250.0 nM 5.9 NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assa... -
Neurotensin receptor type 1 EC50 = 1250.0 nM 5.9 NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assa... -
Neurotensin receptor type 1 EC50 = 1250.0 nM 5.9 NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 μL of assa... -
Neurotensin receptor type 1 EC50 = 1250.0 nM 5.9 NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 μL of assa... -

Literature References

PubMed DOI Target Context # Activities
31390201 10.1021/acs.jmedchem.9b00340 Neurotensin receptor type 1 2
31390201 10.1021/acs.jmedchem.9b00340 Neurotensin receptor type 2 1

Data from ChEMBL 36 via Core Engine