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Compound Detail

CHEMBL5565041

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CC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565041
Phase Preclinical
Structure Type MOL
InChI Key PCMOKDHSCASDSX-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
14
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
4.00
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24O6
MW 408.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.69

Activity Summary

IC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RBL-2H3
CHEMBL614632
 IC50 5.17 5.17 6700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4088.2 ng.hr.mL-1 Rattus norvegicus
AUC 4119.2 ng.hr.mL-1 Rattus norvegicus
AUC 6536.9 ng.hr.mL-1 Rattus norvegicus
AUC 7558.9 ng.hr.mL-1 Rattus norvegicus
CL 45.0 mL.min-1.kg-1 Rattus norvegicus
CL 90.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 6.106 ug.mL-1 Rattus norvegicus
F 45.9 % Rattus norvegicus
T1/2 8.885 hr Homo sapiens
T1/2 3.726 hr Homo sapiens
T1/2 2.221 hr Homo sapiens
T1/2 2.2 hr Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
Tmax 0.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RBL-2H3 IC50 = 6700.0 nM 5.17 Antiallergic activity in rat RBL-2H3 cell model assessed as inhibition rate of I... 38640354

Literature References

PubMed DOI Target Context # Activities
38640354 10.1021/acs.jmedchem.4c00354 ADMET 14
38640354 10.1021/acs.jmedchem.4c00354 Mus musculus 10
38640354 10.1021/acs.jmedchem.4c00354 RBL-2H3 4

Data from ChEMBL 36 via Core Engine