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Compound Detail

CHEMBL1076252

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CC(=O)c1cc2c(cc1O)OC1=C(c3cc4cc(C(C)=O)c(O)cc4o3)CCC(c3cc4cc(C(C)=O)c(O)cc4o3)(c3cc4cc(C(C)=O)c(O)cc4o3)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1076252
Phase Preclinical
Structure Type MOL
InChI Key SGSHORQVHJQLLG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

752.7
MW (Da)
9.23
ALogP
12
HBA
4
HBD
197.8
PSA (Ų)
0.11
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C44H32O12
MW 752.73
Aromatic Rings 7
Heavy Atoms 56
NP-Likeness 0.62

Activity Summary

IC50 3 meas. best 10.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N2a
CHEMBL614062
 IC50 10.04 10.04 0.1 1
HeLa
CHEMBL399
 IC50 9.92 9.92 0.1 1
HCT-116
CHEMBL394
 IC50 9.27 9.27 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N2a IC50 = 0.092 nM 10.04 Cytostatic activity against mouse Neuro2a cells 19842686
HeLa IC50 = 0.12 nM 9.92 Cytostatic activity against human HeLa cells 19842686
HCT-116 IC50 = 0.54 nM 9.27 Cytostatic activity against human HCT116 cells 19842686

Literature References

PubMed DOI Target Context # Activities
19842686 10.1021/np9002838 HeLa 7
19842686 10.1021/np9002838 HCT-116 7
19842686 10.1021/np9002838 N2a 6
19842686 10.1021/np9002838 ADMET 6

Data from ChEMBL 36 via Core Engine