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Compound Detail

CHEMBL4785030

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COc1ccccc1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785030
Phase Preclinical
Structure Type MOL
InChI Key SOMYPAYTDIYJAO-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
1.43
ALogP
6
HBA
1
HBD
96.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O5S2
MW 467.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 4.36
Kd 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1075093
 Kd 4.84 4.84 14300.0 1
LoVo
CHEMBL614721
 IC50 4.36 4.3 43553.0 3
HCT-116
CHEMBL394
 IC50 4.29 4.17 51772.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Kd = 14300.0 nM 4.84 Binding affinity to rat FPPS expressed in Escherichia coli BL21 (DE3) by isother... 31785819
LoVo IC50 = 43553.0 nM 4.36 Cytotoxicity against FPPS-positive human Lovo cells assessed as reduction in cel... 31785819
HCT-116 IC50 = 51772.0 nM 4.29 Cytotoxicity against FPPS-positive human HCT116 cells assessed as reduction in c... 31785819
LoVo IC50 = 51010.0 nM 4.29 Cytotoxicity against FPPS-positive human Lovo cells assessed as cell viability i... 31785819
LoVo IC50 = 55610.0 nM 4.25 Cytotoxicity against FPPS-positive human Lovo cells assessed as cell viability i... 31785819
HCT-116 IC50 = 73850.0 nM 4.13 Cytotoxicity against FPPS-positive human HCT116 cells assessed as cell viability... 31785819
HCT-116 IC50 = 81070.0 nM 4.09 Cytotoxicity against FPPS-positive human HCT116 cells assessed as cell viability... 31785819

Literature References

PubMed DOI Target Context # Activities
31785819 10.1016/j.ejmech.2019.111905 LoVo 22
31785819 10.1016/j.ejmech.2019.111905 HCT-116 22
31785819 10.1016/j.ejmech.2019.111905 Unchecked 4
31785819 10.1016/j.ejmech.2019.111905 Farnesyl pyrophosphate synthase 2
31785819 10.1016/j.ejmech.2019.111905 MDA-MB-231 2

Data from ChEMBL 36 via Core Engine