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Compound Detail

CHEMBL4207820

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COc1cc2c(cc1OC)C(C)N(C1CCCCC1O)CC2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207820
Phase Preclinical
Structure Type MOL
InChI Key ORYHEQPBWFYPGG-UHFFFAOYSA-N
Parent Compound CHEMBL4300733
Active Moiety CHEMBL4300733
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
2.93
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H28ClNO3
MW 341.88
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.83

Activity Summary

IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Uterus
CHEMBL4296544
 IC50 7.04 7.04 90.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Uterus IC50 = 90.2 nM 7.04 Inhibition of oxytocin-induced uterus contraction in non-pregnant Sprague-Dawley... 29269216

Literature References

PubMed DOI Target Context # Activities
29269216 10.1016/j.bmcl.2017.12.017 Uterus 2
29269216 10.1016/j.bmcl.2017.12.017 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine