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Compound Detail

CHEMBL345921

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COC(=O)CC1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345921
Phase Preclinical
Structure Type MOL
InChI Key UTWOXARVPWGOOZ-SUOZLNCESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.5
MW (Da)
5.84
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H38O2
MW 322.53
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.83

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SBC-5
CHEMBL614896
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SBC-5 IC50 = 70000.0 nM 4.16 Inhibitory concentration required for antitumor activity against SBC-5 cells 10762037

Literature References

PubMed DOI Target Context # Activities
10762037 10.1016/s0960-894x(00)00065-2 M-phase inducer phosphatase 1 1
10762037 10.1016/s0960-894x(00)00065-2 SBC-5 1

Data from ChEMBL 36 via Core Engine