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Compound Detail

CHEMBL383534

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C/C(=C\[C@H]1OC(=O)C[C@]12C[C@H](O)C=CC2=O)CC[C@H]1OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383534
Phase Preclinical
Structure Type MOL
InChI Key GCVCABITQZXKTC-UWCXWJFBSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.08
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.49
QED
0
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 C18H24O5
MW 320.38
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 3.29

Activity Summary

IC50 6 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.48 5.48 3280.0 1
MCF7
CHEMBL387
 IC50 5.3 5.3 5030.0 1
KB
CHEMBL398
 IC50 5.28 5.28 5220.0 1
Col2
CHEMBL614462
 IC50 5.09 5.09 8030.0 1
Lu1
CHEMBL613290
 IC50 4.67 4.67 21440.0 1
LNCaP
CHEMBL612518
 IC50 4.53 4.53 29560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3280.0 nM 5.48 Cytotoxicity against human promyelocytic leukemia HL60 cell line 16420055
MCF7 IC50 = 5030.0 nM 5.3 Cytotoxicity against human breast carcinoma MCF7 cell line 16420055
KB IC50 = 5220.0 nM 5.28 Cytotoxicity against human oral epidermoid carcinoma KB cell line 16420055
Col2 IC50 = 8030.0 nM 5.09 Cytotoxicity against human colon carcinoma Col2 cell line 16420055
Lu1 IC50 = 21440.0 nM 4.67 Cytotoxicity against human lung carcinoma Lu1 cell line 16420055
LNCaP IC50 = 29560.0 nM 4.53 Cytotoxicity against human prostate carcinoma LNCaP cell line 16420055

Literature References

PubMed DOI Target Context # Activities
16420055 10.1021/jm0509492 KB 1
16420055 10.1021/jm0509492 Lu1 1
16420055 10.1021/jm0509492 Col2 1
16420055 10.1021/jm0509492 LNCaP 1
16420055 10.1021/jm0509492 MCF7 1
16420055 10.1021/jm0509492 HL-60 1

Data from ChEMBL 36 via Core Engine