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Compound Detail

CHEMBL1771406

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CC[C@@]1(O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@@H]2[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771406
Phase Preclinical
Structure Type MOL
InChI Key TXAZPHOBDPOHJM-LUVBNWQPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
1.49
ALogP
6
HBA
1
HBD
84.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O6
MW 374.43
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 2.60

Activity Summary

IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.41 6.41 390.0 1
A549
CHEMBL392
 IC50 5.55 5.55 2830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 390.0 nM 6.41 Cytotoxicity against human HT-29 cells 21470864
A549 IC50 = 2830.0 nM 5.55 Cytotoxicity against human A549 cells 21470864

Literature References

PubMed DOI Target Context # Activities
21470864 10.1016/j.bmcl.2011.03.025 A549 1
21470864 10.1016/j.bmcl.2011.03.025 HT-29 1

Data from ChEMBL 36 via Core Engine