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Compound Detail

CHEMBL29067

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CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29067
Phase Preclinical
Structure Type MOL
InChI Key ODRYSCQFUGFOSU-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

605.1
MW (Da)
6.35
ALogP
8
HBA
2
HBD
111.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H29ClN6O3
MW 605.10
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.49

Activity Summary

IC50 12 meas. best 8.7
Ki 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL250
 IC50 8.7 8.1 2.0 4
Platelet-activating factor receptor
CHEMBL5136
 IC50 8.37 8.37 4.3 3
Platelet-activating factor receptor
CHEMBL5136
 Ki 8.3 8.225 5.0 2
Oryctolagus cuniculus
CHEMBL374
 IC50 7.54 7.54 29.0 2
Canis familiaris
CHEMBL373
 IC50 5.18 5.18 6600.0 1
Voltage-dependent L-type calcium channel subunit alpha-1D
CHEMBL4138
 IC50 5.18 5.175 6600.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 100.0 % Canis lupus familiaris
T1/2 1.2 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 2.0 nM 8.7 Inhibitory effect on PAF induced platelets aggregation in rabbit -
Platelet-activating factor receptor IC50 = 4.3 nM 8.37 In vitro antagonist activity against platelet activating factor (PAF) receptor, ... 7658439
Platelet-activating factor receptor IC50 = 4.3 nM 8.37 Antagonistic activity was tested against Platelet-Activating Factor-induced aggr... 7658438
Platelet-activating factor receptor IC50 = 4.3 nM 8.37 In vitro inhibition of PAF-induced aggregation of rabbit washed platelets. 1507200
Platelet-activating factor receptor IC50 = 4.9 nM 8.31 Inhibitory effect on PAF induced platelets aggregation in rabbit -
Platelet-activating factor receptor Ki = 5.0 nM 8.3 Displacement of [3H]ligand from platelet activating factor (PAF) receptor in rab... -
Platelet-activating factor receptor Ki = 7.1 nM 8.15 Antagonist activity against platelet activating factor (PAF) receptor in rabbit ... 8027984
Platelet-activating factor receptor IC50 = 13.0 nM 7.89 Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human... -
Oryctolagus cuniculus IC50 = 29.0 nM 7.54 Tested in vitro for the inhibition of Platelet activating factor (PAF) induced p... 11858999
Oryctolagus cuniculus IC50 = 29.0 nM 7.54 In vitro inhibition of platelet activating factor induced platelet aggregation i... 11814792
Platelet-activating factor receptor IC50 = 31.3 nM 7.5 Inhibitory effect on PAF induced platelets aggregation in rabbit -
Canis familiaris IC50 = 6600.0 nM 5.18 Compound was tested ex vivo for its potency to inhibit PAF-induced whole blood a... 1507200
Voltage-dependent L-type calcium channel subunit alpha-1D IC50 = 6600.0 nM 5.18 Displacement of [3H]nitrendipine from L-type calcium channel of bovine frontal c... 1507200
Voltage-dependent L-type calcium channel subunit alpha-1D IC50 = 6800.0 nM 5.17 Displacement of [3H]desmethoxy-verapamil from L-type calcium channel of bovine f... 1507200

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00542-7 Mus sp. 3
- 10.1016/0960-894X(95)00542-7 Platelet-activating factor receptor 3
1507200 10.1021/jm00095a005 Voltage-dependent L-type calcium channel subunit alpha-1D 3
- 10.1016/0960-894X(95)00227-K Cavia porcellus 3
11858999 10.1016/s0960-894x(02)00005-7 Thromboxane-A synthase 3
11858999 10.1016/s0960-894x(02)00005-7 Platelet-activating factor receptor 2
- 10.1016/0960-894X(95)00542-7 Canis familiaris 2
1507200 10.1021/jm00095a005 Platelet-activating factor receptor 2
7658439 10.1021/jm00018a012 Platelet-activating factor receptor 2
11858999 10.1016/s0960-894x(02)00005-7 Oryctolagus cuniculus 1
- 10.1016/S0960-894X(01)81205-1 Platelet-activating factor receptor 1
8027984 10.1021/jm00039a015 Platelet-activating factor receptor 1
8027984 10.1021/jm00039a015 Rattus norvegicus 1
- 10.1016/0960-894X(95)00227-K Platelet-activating factor receptor 1
1507200 10.1021/jm00095a005 Canis familiaris 1
- 10.1016/0960-894X(95)00227-K Cysteinyl leukotriene receptor 1 1
11814792 10.1016/s0960-894x(01)00731-4 Thromboxane-A synthase 1
11814792 10.1016/s0960-894x(01)00731-4 Oryctolagus cuniculus 1
7658438 10.1021/jm00018a011 Mus musculus 1
7658438 10.1021/jm00018a011 Platelet-activating factor receptor 1

Data from ChEMBL 36 via Core Engine