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Compound Detail

CHEMBL608806

COCAETHYLENE
Phase I
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Phase I
CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608806
Name COCAETHYLENE
Phase Phase I
Structure Type MOL
InChI Key NMPOSNRHZIWLLL-SSHXOBKSSA-N

Known Names

Cocaethylene Ethylbenzoylecgonine ETHYLCOCAINE Homocaine Homococaine J21.586D O-benzoyl-l-ecgonine ethyl ester
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
7
Known Names
1
Indications

Molecular Properties

317.4
MW (Da)
2.26
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C18H23NO4
MW 317.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.65

Indications

Cocaine-Related Disorders

Activity Summary

Ki 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoclonal antibody (mAb) 2E2
CHEMBL612442
 Ki 8.47 8.47 3.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Homo sapiens
Fu 0.64 - Homo sapiens
MRT 2.0 hr Homo sapiens
T1/2 1.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoclonal antibody (mAb) 2E2 Ki = 3.4 nM 8.47 Relative binding affinity against human monoclonal antibody 2E2 compared to [3H]... 14695827

Literature References

PubMed DOI Target Context # Activities
18426954 10.1124/dmd.108.020479 ADMET 4
14695827 10.1021/jm030351z Monoclonal antibody (mAb) 2E2 3
18426954 10.1124/dmd.108.020479 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine