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Compound Detail

CHEMBL1774396

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CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774396
Phase Preclinical
Structure Type MOL
InChI Key FJGQKVDLYYRRKR-VHSMAHMUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

544.6
MW (Da)
5.85
ALogP
7
HBA
0
HBD
95.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H36O7
MW 544.64
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 2.78

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.7 5.7 2000.0 1
HL-60
CHEMBL383
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 2000.0 nM 5.7 Cytotoxicity against human RPMI 1788 cells assessed as cell viability after 48 h... 21381696
HL-60 IC50 = 2900.0 nM 5.54 Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... 21381696

Literature References

PubMed DOI Target Context # Activities
21381696 10.1021/np100783k HL-60 16
21381696 10.1021/np100783k NON-PROTEIN TARGET 2
21381696 10.1021/np100783k A549 1
21381696 10.1021/np100783k SK-BR-3 1
21381696 10.1021/np100783k ADMET 1

Data from ChEMBL 36 via Core Engine