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Compound Detail

CHEMBL1956697

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CC(C)CC(=O)c1c(O)c(C(=O)CC(C)C)c(O)c(C(c2ccc(-c3ccccc3)cc2)c2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956697
Phase Preclinical
Structure Type MOL
InChI Key PXBSDKKVWWAGSF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

752.9
MW (Da)
9.68
ALogP
10
HBA
6
HBD
189.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H52O10
MW 752.90
Aromatic Rings 4
Heavy Atoms 55
NP-Likeness 0.25

Activity Summary

IC50 5 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calu-1
CHEMBL613505
 IC50 5.1 5.1 7900.0 1
NCI-H460
CHEMBL396
 IC50 5.08 5.08 8300.0 1
HCT-116
CHEMBL394
 IC50 5.07 5.07 8600.0 1
ACHN
CHEMBL614519
 IC50 5.05 5.05 8900.0 1
PANC-1
CHEMBL614139
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calu-1 IC50 = 7900.0 nM 5.1 Cytotoxicity against human Calu1 cells after 48 hrs by WST-8 assay 22342146
NCI-H460 IC50 = 8300.0 nM 5.08 Cytotoxicity against human NCI-H460 cells after 48 hrs by WST-8 assay 22342146
HCT-116 IC50 = 8600.0 nM 5.07 Cytotoxicity against human HCT116 cells after 48 hrs by WST-8 assay 22342146
ACHN IC50 = 8900.0 nM 5.05 Cytotoxicity against human ACHN cells after 48 hrs by WST-8 assay 22342146
PANC-1 IC50 = 9100.0 nM 5.04 Cytotoxicity against human PANC1 cells after 48 hrs by WST-8 assay 22342146

Literature References

PubMed DOI Target Context # Activities
22342146 10.1016/j.bmcl.2012.01.089 ACHN 2
22342146 10.1016/j.bmcl.2012.01.089 PANC-1 2
22342146 10.1016/j.bmcl.2012.01.089 Calu-1 2
22342146 10.1016/j.bmcl.2012.01.089 NCI-H460 2
22342146 10.1016/j.bmcl.2012.01.089 HCT-116 2
22342146 10.1016/j.bmcl.2012.01.089 MCF-10A 1

Data from ChEMBL 36 via Core Engine