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Compound Detail

CHEMBL3040381

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COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3040381
Phase Preclinical
Structure Type MOL
InChI Key LWULHXVBLMWCHO-UHFFFAOYSA-N
4
Targets
14
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

685.9
MW (Da)
5.71
ALogP
8
HBA
2
HBD
126.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H51N5O6
MW 685.87
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.63

Activity Summary

Ki 8 meas. best 9.0
EC50 3 meas. best 7.75
IC50 3 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 1
CHEMBL4123
 Ki 9.0 8.98 1.0 2
Neurotensin receptor type 1
CHEMBL3027
 Ki 8.85 8.775 1.4 2
Neurotensin receptor type 1
CHEMBL4123
 IC50 8.5 8.4333 3.2 3
Neurotensin receptor type 2
CHEMBL5106
 Ki 8.24 8.2033 5.8 3
Neurotensin receptor type 2
CHEMBL5106
 EC50 7.75 7.7033 18.0 3
Neurotensin receptor type 2
CHEMBL2514
 Ki 7.13 7.13 74.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 1.5 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurotensin receptor type 1 Ki = 1.0 nM 9.0 Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells 24160350
Neurotensin receptor type 1 Ki = 1.1 nM 8.96 Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr... 26824643
Neurotensin receptor type 1 Ki = 1.4 nM 8.85 Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cel... 25157640
Neurotensin receptor type 1 Ki = 2.0 nM 8.7 Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1... 25499438
Neurotensin receptor type 1 IC50 = 3.162 nM 8.5 Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr... 26824643
Neurotensin receptor type 1 IC50 = 4.0 nM 8.4 Antagonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as... 24997685
Neurotensin receptor type 1 IC50 = 4.0 nM 8.4 Antagonist activity at NTR1 (unknown origin) 31390201
Neurotensin receptor type 2 Ki = 5.8 nM 8.24 Displacement of [125I]neurotensin from rat NTS2 receptor expressed in CHO-K1 cel... 25157640
Neurotensin receptor type 2 Ki = 6.0 nM 8.22 Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins ... 24856674
Neurotensin receptor type 2 Ki = 7.0 nM 8.15 Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1... 25499438
Neurotensin receptor type 2 EC50 = 18.0 nM 7.75 Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells ass... 25499438
Neurotensin receptor type 2 EC50 = 20.0 nM 7.7 Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inducti... 24856674
Neurotensin receptor type 2 EC50 = 22.0 nM 7.66 Agonist activity at rat NTS2 receptor expressed in CHO-K1 cells assessed as calc... 25157640
Neurotensin receptor type 2 Ki = 74.0 nM 7.13 Displacement of [3H]NT(8 to 13) from human NTS2 receptor expressed in HEK293 cel... 24160350

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 Fibroblast 7
24856674 10.1021/jm5003843 Neurotensin receptor type 2 3
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
26824643 10.1021/acs.jmedchem.5b01495 Neurotensin receptor type 1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
25157640 10.1021/jm500857r Neurotensin receptor type 2 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
25499438 10.1016/j.bmcl.2014.11.047 Neurotensin receptor type 2 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2

Data from ChEMBL 36 via Core Engine