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Compound Detail

CHEMBL415788

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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415788
Phase Preclinical
Structure Type BOTH
InChI Key DQDBCHHEIKQPJD-ODKJCKIQSA-N
5
Targets
39
Activities
4
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

817.0
MW (Da)
-1.10
ALogP
10
HBA
13
HBD
344.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H64N12O8
MW 817.01
Aromatic Rings 1
Heavy Atoms 58
NP-Likeness 0.16

Activity Summary

Ki 18 meas. best 9.89
EC50 15 meas. best 10.38
IC50 4 meas. best 9.39
Kd 2 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 1
CHEMBL4123
 EC50 10.38 9.2854 0.0 13
Neurotensin receptor type 1
CHEMBL4123
 Ki 9.89 9.4209 0.1 11
Neurotensin receptor type 1
CHEMBL4123
 IC50 9.39 9.1933 0.4 3
Neurotensin receptor type 2
CHEMBL2514
 Ki 9.26 8.8767 0.6 6
Neurotensin receptor type 1
CHEMBL4123
 Kd 9.17 9.17 0.7 1
Neurotensin receptor type 1
CHEMBL3027
 EC50 8.9 8.9 1.3 1
Neurotensin receptor type 2
CHEMBL2514
 Kd 8.74 8.74 1.8 1
Ileum
CHEMBL613633
 EC50 8.41 8.41 3.9 1
Unchecked
CHEMBL612545
 Ki 8.33 8.33 4.7 1
Neurotensin receptor type 2
CHEMBL2514
 IC50 8.12 8.12 7.5 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.0325 hr Rattus norvegicus
T1/2 0.05 hr Rattus norvegicus
T1/2 0.05 hr Rattus norvegicus
T1/2 0.08333 hr Homo sapiens
T1/2 0.02667 hr Rattus norvegicus
T1/2 14.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurotensin receptor type 1 EC50 = 0.0416 nM 10.38 Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as po... 24997685
Neurotensin receptor type 1 EC50 = 0.06918 nM 10.16 Agonist activity at human neurotensin receptor 1 expressed in CHO cells assessed... 31938457
Neurotensin receptor type 1 Ki = 0.1288 nM 9.89 Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-... 31938457
Neurotensin receptor type 1 Ki = 0.14 nM 9.85 Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr... 26824643
Neurotensin receptor type 1 EC50 = 0.15 nM 9.82 Agonist activity at human NTS1 expressed in HEK293 cells co-expressing Galphaq/R... 32902268
Neurotensin receptor type 1 Ki = 0.19 nM 9.72 Displacement of [3H]neurotensin from human NTSR1 expressed in CHO cell membranes... 35334449
Neurotensin receptor type 1 Ki = 0.24 nM 9.62 Binding affinity to human NTS1R 32184966
Neurotensin receptor type 1 Ki = 0.24 nM 9.62 Binding affinity to human neurotensin receptor 1 31938457
Neurotensin receptor type 1 Ki = 0.24 nM 9.62 Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHOK1 cell... 27842797
Neurotensin receptor type 1 Ki = 0.33 nM 9.48 Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs... 31223455
Neurotensin receptor type 1 EC50 = 0.4 nM 9.4 Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 express... 30035538
Neurotensin receptor type 1 IC50 = 0.4074 nM 9.39 Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr... 26824643
Neurotensin receptor type 2 Ki = 0.55 nM 9.26 Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed ... 32902268
Neurotensin receptor type 1 EC50 = 0.6 nM 9.22 Agonist activity at Galphaq-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expresse... 30035538
Neurotensin receptor type 1 EC50 = 0.6 nM 9.22 Agonist activity at GFP10/beta-arrestin1-Rluc2 fused human NTS1 expressed in CHO... 30035538
Neurotensin receptor type 1 EC50 = 0.6 nM 9.22 Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO... 30035538
Neurotensin receptor type 1 Kd = 0.68 nM 9.17 Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibiti... 37094450
Neurotensin receptor type 2 Ki = 0.7413 nM 9.13 Displacement of [3H] UR-MK300 from human neurotensin receptor 2 in HEK293 cells ... 31938457
Neurotensin receptor type 1 IC50 = 0.8 nM 9.1 Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell... 29541365
Neurotensin receptor type 1 IC50 = 0.82 nM 9.09 Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell ... 26348111

Literature References

PubMed DOI Target Context # Activities
31223455 10.1021/acsmedchemlett.9b00122 ADMET 8
31938457 10.1021/acsmedchemlett.9b00462 Neurotensin receptor type 1 5
30035538 10.1021/acs.jmedchem.8b00175 Neurotensin receptor type 1 5
26348111 10.1021/acs.jmedchem.5b00841 Neurotensin receptor type 1 4
37094450 10.1016/j.ejmech.2023.115386 No relevant target 4
26824643 10.1021/acs.jmedchem.5b01495 Neurotensin receptor type 1 4
37094450 10.1016/j.ejmech.2023.115386 ADMET 4
35334449 10.1016/j.bmc.2022.116720 Neurotensin receptor type 1 3
28368584 10.1021/acs.jmedchem.6b01848 Unchecked 3
37094450 10.1016/j.ejmech.2023.115386 Mus musculus 3
33538583 10.1021/acs.jmedchem.0c01726 ADMET 3
32902268 10.1021/acs.jmedchem.0c01376 Neurotensin receptor type 1 3
37094450 10.1016/j.ejmech.2023.115386 Neurotensin receptor type 1 2
37094450 10.1016/j.ejmech.2023.115386 MDA-MB-231 2
37094450 10.1016/j.ejmech.2023.115386 HepG2 2
33538583 10.1021/acs.jmedchem.0c01726 Ileum 2
37094450 10.1016/j.ejmech.2023.115386 HT-29 2
24997685 10.1016/j.bmcl.2014.06.033 Neurotensin receptor type 1 2
26348111 10.1021/acs.jmedchem.5b00841 Rattus norvegicus 1
27842797 10.1016/j.bmc.2016.10.039 Neurotensin receptor type 1 1

Data from ChEMBL 36 via Core Engine