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Compound Detail

CHEMBL4162501

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C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162501
Phase Preclinical
Structure Type MOL
InChI Key CECREIRZLPLYDM-QGZVKYPTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

290.5
MW (Da)
5.50
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H34O
MW 290.49
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 3.23

Activity Summary

IC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chlamydia pneumoniae
CHEMBL612694
 IC50 4.45 4.45 35500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chlamydia pneumoniae IC50 = 35500.0 nM 4.45 Antichlamydial activity against Chlamydia pneumoniae K7 infected in HL cells aft... 29043803

Literature References

PubMed DOI Target Context # Activities
35157797 10.1021/acs.jnatprod.1c01128 ADMET 32
35157797 10.1021/acs.jnatprod.1c01128 B16-F10 11
29043803 10.1021/acs.jnatprod.6b01052 Chlamydia pneumoniae 2
29043803 10.1021/acs.jnatprod.6b01052 HL 1

Data from ChEMBL 36 via Core Engine