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Compound Detail

CHEMBL22870

L-732138
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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22870
Name L-732138
Phase Preclinical
Structure Type MOL
InChI Key BYYQYXVAWXAYQC-IBGZPJMESA-N
5
Targets
39
Activities
3
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
5.00
ALogP
3
HBA
2
HBD
71.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F6N2O3
MW 472.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.52

Activity Summary

IC50 21 meas. best 8.83
Ki 13 meas. best 9.14
Kd 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 9.14 8.8157 0.7 7
Substance-P receptor
CHEMBL249
 IC50 8.83 8.5453 1.5 15
Substance-P receptor
CHEMBL249
 Kd 8.4 8.4 4.0 1
Substance-P receptor
CHEMBL4027
 Ki 6.89 6.886 130.0 5
Substance-K receptor
CHEMBL4554
 Ki 6.87 6.87 134.0 1
Substance-P receptor
CHEMBL4027
 IC50 6.4 6.4 398.1 4
Substance-K receptor
CHEMBL4554
 IC50 6.4 6.4 398.1 1
Neuromedin-K receptor
CHEMBL3154
 Kd 5.2 5.2 6309.6 1
Substance-K receptor
CHEMBL3433
 Kd 5.2 5.2 6309.6 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 250.0 nM Cavia porcellus
Ke 250.0 nM Cavia porcellus
Ke 250.0 nM Cavia porcellus
Ke 250.0 nM Cavia porcellus
Ke 250.0 nM Cavia porcellus
Ke 250.0 nM Cavia porcellus
Ke 250.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.73 nM 9.14 Displacement of [3H]substance P frome human NK1 receptor 20617791
Substance-P receptor Ki = 0.73 nM 9.14 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 19762245
Substance-P receptor Ki = 0.73 nM 9.14 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 20560643
Substance-P receptor Ki = 0.73 nM 9.14 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 18821747
Substance-P receptor Ki = 0.73 nM 9.14 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 18266313
Substance-P receptor Ki = 0.73 nM 9.14 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 21366266
Substance-P receptor IC50 = 1.479 nM 8.83 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 20560643
Substance-P receptor IC50 = 1.479 nM 8.83 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 19762245
Substance-P receptor IC50 = 1.479 nM 8.83 Displacement of [3H]substance P frome human NK1 receptor 20617791
Substance-P receptor IC50 = 1.479 nM 8.83 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 21366266
Substance-P receptor IC50 = 1.585 nM 8.8 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 18821747
Substance-P receptor IC50 = 1.6 nM 8.8 Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... 7535362
Substance-P receptor IC50 = 1.6 nM 8.8 Tested against cloned human NK1 receptor by displacement of 125 I -labeled subst... 8393115
Substance-P receptor IC50 = 1.6 nM 8.8 Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chin... 9873524
Substance-P receptor IC50 = 1.6 nM 8.8 Inhibition of [3H]SP binding to human neurokinin receptor 1 expressed in CHO cel... 27690430
Substance-P receptor IC50 = 1.6 nM 8.8 Binding affinity towards cloned neurokinin 1 receptor, based on the displacement... 7513763
Substance-P receptor IC50 = 2.5 nM 8.6 Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I... 7699709
Substance-P receptor IC50 = 3.236 nM 8.49 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... 9733486
Substance-P receptor IC50 = 3.3 nM 8.48 Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO ... 7535362
Substance-P receptor Kd = 3.981 nM 8.4 Antagonistic potency for NK-1 receptor was determined in vitro, using isolated r... -

Literature References

PubMed DOI Target Context # Activities
19762245 10.1016/j.bmc.2009.08.035 Substance-P receptor 5
20560643 10.1021/jm900473p Substance-P receptor 5
18821747 10.1021/jm800389v Substance-P receptor 5
21366266 10.1021/jm101023r Substance-P receptor 5
18266313 10.1021/jm070332f Substance-P receptor 5
7535362 10.1021/jm00006a012 Substance-P receptor 4
20617791 10.1021/jm100157m Substance-P receptor 3
17516639 10.1021/jm061369n Substance-P receptor 3
- 10.1016/S0960-894X(96)00604-X Substance-P receptor 2
- 10.1016/S0960-894X(96)00604-X Substance-K receptor 2
20617791 10.1021/jm100157m Substance-K receptor 2
7513763 10.1021/jm00035a006 Substance-P receptor 2
27687671 10.1016/j.bmcl.2016.09.009 CDGSH iron-sulfur domain-containing protein 1 2
7513763 10.1021/jm00035a006 Cavia porcellus 2
27690430 10.1021/acs.jmedchem.6b01029 Substance-P receptor 2
7513763 10.1021/jm00035a006 Neuromedin-K receptor 1
9873524 10.1016/s0960-894x(98)00395-3 Substance-K receptor 1
9873524 10.1016/s0960-894x(98)00395-3 Substance-P receptor 1
- 10.1016/S0960-894X(96)00604-X Neuromedin-K receptor 1
8393115 10.1021/jm00066a015 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine