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Compound Detail

CHEMBL3342955

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O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342955
Phase Preclinical
Structure Type MOL
InChI Key CCNFJZLJCWVIGY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
4.86
ALogP
6
HBA
3
HBD
125.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N2O7
MW 532.59
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.55

Activity Summary

IC50 6 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteinyl leukotriene receptor 2
CHEMBL4330
 IC50 8.64 8.6133 2.3 3
Cysteinyl leukotriene receptor 1
CHEMBL1798
 IC50 8.07 7.9967 8.5 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1600.0 ng.hr.mL-1 Rattus norvegicus
AUC 1600.0 ng.hr.mL-1 Rattus norvegicus
AUC 3500.0 ng.hr.mL-1 Rattus norvegicus
CL 4.7 mL.min-1.kg-1 Rattus norvegicus
CL 4.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 394.3 nM Rattus norvegicus
F 1.5 % Rattus norvegicus
F 1.5 % Rattus norvegicus
F 2.8 % Cavia porcellus
F 1.5 % Rattus norvegicus
T1/2 3.4 hr Rattus norvegicus
T1/2 3.2 hr Rattus norvegicus
T1/2 3.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteinyl leukotriene receptor 2 IC50 = 2.3 nM 8.64 Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibi... 26200813
Cysteinyl leukotriene receptor 2 IC50 = 2.5 nM 8.6 Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ... 25408836
Cysteinyl leukotriene receptor 2 IC50 = 2.5 nM 8.6 Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ... 25800431
Cysteinyl leukotriene receptor 1 IC50 = 8.5 nM 8.07 Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibit... 26200813
Cysteinyl leukotriene receptor 1 IC50 = 11.0 nM 7.96 Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ... 25408836
Cysteinyl leukotriene receptor 1 IC50 = 11.0 nM 7.96 Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ... 25800431

Literature References

PubMed DOI Target Context # Activities
25800431 10.1016/j.bmc.2015.03.011 Rattus norvegicus 8
25408836 10.1021/ml500298y Rattus norvegicus 4
26200813 10.1021/acs.jmedchem.5b00741 Cavia porcellus 2
25408836 10.1021/ml500298y Cysteinyl leukotriene receptor 2 1
25408836 10.1021/ml500298y Cysteinyl leukotriene receptor 1 1
25800431 10.1016/j.bmc.2015.03.011 Cysteinyl leukotriene receptor 1 1
25800431 10.1016/j.bmc.2015.03.011 Cysteinyl leukotriene receptor 2 1
25800431 10.1016/j.bmc.2015.03.011 ADMET 1
26200813 10.1021/acs.jmedchem.5b00741 Cysteinyl leukotriene receptor 1 1
26200813 10.1021/acs.jmedchem.5b00741 Cysteinyl leukotriene receptor 2 1
26200813 10.1021/acs.jmedchem.5b00741 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine