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Compound Detail

CHEMBL517026

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COC(=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 CHEMBL517026
Phase Preclinical
Structure Type MOL
InChI Key NGOLMNWQNHWEKU-XMMPIXPASA-N
3
Targets
3
Activities
1
Assay Types
14
PK Parameters
9
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.59
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H24O7
MW 424.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.85

Activity Summary

IC50 3 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RBL-2H3
CHEMBL614632
 IC50 4.87 4.87 13500.0 1
Alpha glucosidase
CHEMBL3833502
 IC50 4.85 4.85 14180.0 1
No relevant target
CHEMBL2362975
 IC50 4.42 4.42 38000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 21.7 ng.hr.mL-1 Rattus norvegicus
AUC 27.8 ng.hr.mL-1 Rattus norvegicus
AUC 28.9 ng.hr.mL-1 Rattus norvegicus
AUC 36.9 ng.hr.mL-1 Rattus norvegicus
CL 7201.67 mL.min-1.kg-1 Rattus norvegicus
CL 18036.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 25.44 nM Rattus norvegicus
F 33.2 % Rattus norvegicus
T1/2 0.2832 hr Homo sapiens
T1/2 0.3263 hr Homo sapiens
T1/2 0.2923 hr Homo sapiens
T1/2 4.1 hr Rattus norvegicus
T1/2 4.7 hr Rattus norvegicus
Tmax 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RBL-2H3 IC50 = 13500.0 nM 4.87 Antiallergic activity in rat RBL-2H3 cell model assessed as inhibition rate of I... 38640354
Alpha glucosidase IC50 = 14180.0 nM 4.85 Inhibition of alpha-glucosidase (unknown origin) using p-nitro-phenyl-alpha-D-gl... 29295795
No relevant target IC50 = 38000.0 nM 4.42 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 29295795

Literature References

PubMed DOI Target Context # Activities
38640354 10.1021/acs.jmedchem.4c00354 ADMET 14
38640354 10.1021/acs.jmedchem.4c00354 RBL-2H3 2
29295795 10.1016/j.bmcl.2017.12.049 Alpha glucosidase 1
29295795 10.1016/j.bmcl.2017.12.049 No relevant target 1
30392953 10.1016/j.bmc.2018.10.040 HCC1806 1
30392953 10.1016/j.bmc.2018.10.040 PANC-1 1
30392953 10.1016/j.bmc.2018.10.040 HepG2 1
30392953 10.1016/j.bmc.2018.10.040 BEAS-2B 1
30392953 10.1016/j.bmc.2018.10.040 HT-29 1

Data from ChEMBL 36 via Core Engine