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Compound Detail

CHEMBL490567

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CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)OC[C@@H]3[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490567
Phase Preclinical
Structure Type MOL
InChI Key BTGJLMDMCKFWNM-MGHNXQGFSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
5.70
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H40O4
MW 428.61
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 3.09

Activity Summary

IC50 4 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.63 5.63 2340.0 1
KB
CHEMBL398
 IC50 5.52 5.52 3010.0 1
HeLa
CHEMBL399
 IC50 5.26 5.26 5490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2340.0 nM 5.63 Cytotoxicity against human HT29 cells by SRB assay 15497961
KB IC50 = 3010.0 nM 5.52 Cytotoxicity against human KB cells by SRB assay 15497961
HeLa IC50 = 5490.0 nM 5.26 Cytotoxicity against human HeLa cells by SRB assay 15497961

Literature References

PubMed DOI Target Context # Activities
15497961 10.1021/np0498354 Mycobacterium tuberculosis 1
15497961 10.1021/np0498354 MCF7 1
15497961 10.1021/np0498354 HT-29 1
15497961 10.1021/np0498354 HeLa 1
15497961 10.1021/np0498354 KB 1

Data from ChEMBL 36 via Core Engine