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Compound Detail

CHEMBL297624

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COc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297624
Phase Preclinical
Structure Type MOL
InChI Key YCCPYTPBHUIHGW-HZPDHXFCSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.33
ALogP
7
HBA
0
HBD
64.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28O7
MW 404.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.42

Activity Summary

IC50 5 meas. best 7.7
Ki 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL5136
 IC50 7.7 7.66 20.0 2
Platelet-activating factor receptor
CHEMBL250
 Ki 6.99 6.99 103.0 1
Platelet-activating factor receptor
CHEMBL5136
 Ki 6.99 6.99 103.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 6.5 6.15 320.0 2
Platelet-activating factor receptor
CHEMBL250
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2333 hr Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 20.0 nM 7.7 Inhibition of PAF receptor binding to rabbit platelet plasma membranes 3020247
Platelet-activating factor receptor IC50 = 24.0 nM 7.62 Inhibiting Platelet activating factor receptor by radioreceptor binding assay us... 8978857
Platelet-activating factor receptor Ki = 103.0 nM 6.99 Inhibition of the binding of [3H]C18-Platelet activating factor to human platele... 1404229
Platelet-activating factor receptor Ki = 103.0 nM 6.99 Inhibitory concentration required to inhibit PAF binding to rabbit platelet memb... -
Oryctolagus cuniculus IC50 = 320.0 nM 6.5 Inhibition of rabbit platelet aggregation induced by PAF (Platelet activating fa... 3656347
Platelet-activating factor receptor IC50 = 1500.0 nM 5.82 Concentration required to cause 50% inhibition of platelet activating factor (PA... 1671420
Oryctolagus cuniculus IC50 = 1600.0 nM 5.8 Concentration required to inhibit PAF (5*10e-8 M) induced platelet aggregation i... 1336052

Literature References

PubMed DOI Target Context # Activities
1404229 10.1021/jm00097a005 Platelet-activating factor receptor 1
1336052 10.1021/jm00104a002 Oryctolagus cuniculus 1
3656347 10.1021/jm00393a002 Oryctolagus cuniculus 1
7783144 10.1021/jm00012a012 Platelet-activating factor receptor 1
1671420 10.1021/jm00105a069 Platelet-activating factor receptor 1
3020247 10.1021/jm00160a020 Platelet-activating factor receptor 1
- 10.1016/S0960-894X(01)80818-0 Platelet-activating factor receptor 1
- 10.1016/S0960-894X(01)80818-0 ADMET 1
8978857 10.1021/jm950640q Platelet-activating factor receptor 1

Data from ChEMBL 36 via Core Engine