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Compound Detail

CHEMBL415848

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O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415848
Phase Preclinical
Structure Type MOL
InChI Key IQPWKAIEQBOLPJ-ROJLCIKYSA-N
3
Targets
8
Activities
3
Assay Types
17
PK Parameters
8
Publications
0
Known Names

Molecular Properties

583.8
MW (Da)
5.88
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37N3O4S
MW 583.75
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 9.4
Ki 2 meas. best 9.15
Kd 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B1 bradykinin receptor
CHEMBL4308
 IC50 9.4 8.78 0.4 3
B1 bradykinin receptor
CHEMBL4308
 Ki 9.15 9.13 0.7 2
B1 bradykinin receptor
CHEMBL4613
 IC50 8.4 8.4 4.0 1
B1 bradykinin receptor
CHEMBL4087
 IC50 7.77 7.77 17.0 1
B1 bradykinin receptor
CHEMBL4308
 Kd 7.4 7.4 39.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 194.0 ng.hr.mL-1 Rattus norvegicus
AUC 201.0 ng.hr.mL-1 Rattus norvegicus
AUC 1955.0 ng.hr.mL-1 Rattus norvegicus
AUC 2088.0 ng.hr.mL-1 Rattus norvegicus
CL 84.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 1413.28 nM Rattus norvegicus
F 106.0 % Rattus norvegicus
F 4.0 % Rattus norvegicus
Fu 169.0 nM Rattus norvegicus
Fu 90.0 nM Rattus norvegicus
Fu 46.0 nM Rattus norvegicus
Fu 0.032 nM Rattus norvegicus
MRT 1.5 hr Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
Tmax 0.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B1 bradykinin receptor IC50 = 0.4 nM 9.4 Antagonistic activity at African green monkey bradykinin B1 receptor assessed as... 17243660
B1 bradykinin receptor Ki = 0.7 nM 9.15 Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cell... 17408249
B1 bradykinin receptor Ki = 0.77 nM 9.11 Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cel... 17243660
B1 bradykinin receptor IC50 = 3.4 nM 8.47 Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells ass... 17243660
B1 bradykinin receptor IC50 = 3.4 nM 8.47 Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells asse... 17408249
B1 bradykinin receptor IC50 = 4.0 nM 8.4 Antagonistic activity at rat bradykinin B1 receptor assessed as effect on DAK-me... 17243660
B1 bradykinin receptor IC50 = 17.0 nM 7.77 Antagonistic activity at rabbit bradykinin B1 receptor expressed in CHO-D cells ... 17243660
B1 bradykinin receptor Kd = 39.81 nM 7.4 Antagonist activity at bradykinin B1 receptor assessed as prevention of Lys-desA... 17243660

Literature References

PubMed DOI Target Context # Activities
17243660 10.1021/jm061224g Rattus norvegicus 20
17243660 10.1021/jm061224g B1 bradykinin receptor 6
17408249 10.1021/jm070055c Rattus norvegicus 4
17243660 10.1021/jm061224g NON-PROTEIN TARGET 3
17408249 10.1021/jm070055c B1 bradykinin receptor 2
17408249 10.1021/jm070055c Liver microsomes 2
17243660 10.1021/jm061224g B2 bradykinin receptor 1
17243660 10.1021/jm061224g Plasma 1

Data from ChEMBL 36 via Core Engine