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Compound Detail

CHEMBL508044

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COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508044
Phase Preclinical
Structure Type MOL
InChI Key ZQUSYVORYNBGLG-FQEVSTJZSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

523.0
MW (Da)
4.99
ALogP
7
HBA
2
HBD
115.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN4O5
MW 522.99
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.77

Activity Summary

EC50 3 meas. best 7.17
Ki 3 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 1
CHEMBL4123
 EC50 7.17 6.47 67.0 3
Neurotensin receptor type 1
CHEMBL4123
 Ki 5.48 5.48 3300.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 5.47 5.47 3400.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurotensin receptor type 1 EC50 = 67.0 nM 7.17 Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay 19195889
Neurotensin receptor type 1 EC50 = 750.0 nM 6.12 Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpres... 24611085
Neurotensin receptor type 1 EC50 = 750.0 nM 6.12 Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP rep... 24332089
Neurotensin receptor type 1 Ki = 3300.0 nM 5.48 Inhibition of NTS1 receptor (unknown origin) 24332089
Mu-type opioid receptor Ki = 3400.0 nM 5.47 Inhibition of MOR (unknown origin) 24332089
Delta-type opioid receptor Ki = 5200.0 nM 5.28 Inhibition of DOR (unknown origin) 24332089

Literature References

PubMed DOI Target Context # Activities
24332089 10.1016/j.bmcl.2013.11.026 Neurotensin receptor type 1 7
24332089 10.1016/j.bmcl.2013.11.026 ADMET 6
24611085 10.1021/ml400176n Neurotensin receptor type 1 5
24332089 10.1016/j.bmcl.2013.11.026 Molecular identity unknown 4
19195889 10.1016/j.bmcl.2009.01.024 Neurotensin receptor type 1 3
24332089 10.1016/j.bmcl.2013.11.026 No relevant target 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24332089 10.1016/j.bmcl.2013.11.026 Plasma 2
24332089 10.1016/j.bmcl.2013.11.026 Liver microsome 1
24332089 10.1016/j.bmcl.2013.11.026 Delta-type opioid receptor 1
24332089 10.1016/j.bmcl.2013.11.026 G-protein coupled receptor 35 1
24332089 10.1016/j.bmcl.2013.11.026 Neurotensin receptor type 2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24332089 10.1016/j.bmcl.2013.11.026 Mu-type opioid receptor 1
24332089 10.1016/j.bmcl.2013.11.026 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine