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Compound Detail

CHEMBL1094107

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CC(C)c1c(O)ccc2c1C[C@@H](O)[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094107
Phase Preclinical
Structure Type MOL
InChI Key NRXFJTKLURCNJW-NDUPCHFUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
3.49
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.74
QED
0
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 C20H30O3
MW 318.46
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.62

Activity Summary

IC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.61 4.61 24300.0 1
U-937
CHEMBL612794
 IC50 4.61 4.61 24700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 24300.0 nM 4.61 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 20402524
U-937 IC50 = 24700.0 nM 4.61 Cytotoxicity against human U937 cells after 48 hrs by MTT assay 20402524

Literature References

PubMed DOI Target Context # Activities
20402524 10.1021/np900814s HepG2 1
20402524 10.1021/np900814s HL-60 1
20402524 10.1021/np900814s Jurkat 1
20402524 10.1021/np900814s U-937 1

Data from ChEMBL 36 via Core Engine