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Compound Detail

CHEMBL1253851

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CCN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1253851
Phase Preclinical
Structure Type MOL
InChI Key LAJBNNODGAWTQL-INIZCTEOSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.06
ALogP
6
HBA
1
HBD
56.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO4S
MW 401.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.79

Activity Summary

IC50 6 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 8.19 8.19 6.5 1
MCF7
CHEMBL387
 IC50 7.99 7.99 10.3 1
BALB/3T3
CHEMBL613876
 IC50 7.99 7.99 10.2 1
A549
CHEMBL392
 IC50 7.97 7.97 10.8 1
Unchecked
CHEMBL612545
 IC50 7.26 6.265 54.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 6.5 nM 8.19 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 34592435
MCF7 IC50 = 10.3 nM 7.99 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34592435
BALB/3T3 IC50 = 10.2 nM 7.99 Cytotoxicity against mouse BALB/3T3 cells assessed as reduction in cell viabilit... 34592435
A549 IC50 = 10.8 nM 7.97 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34592435
Unchecked IC50 = 54.9 nM 7.26 Antiproliferative activity against human Lovo/DX cells assessed as inhibition of... 34592435
Unchecked IC50 = 5400.0 nM 5.27 Inhibition of tubulin assembly 20542428

Literature References

PubMed DOI Target Context # Activities
20542428 10.1016/j.bmcl.2010.05.081 Unchecked 3
34592435 10.1016/j.bmcl.2021.128382 Unchecked 2
20542428 10.1016/j.bmcl.2010.05.081 HCT-8 1
20542428 10.1016/j.bmcl.2010.05.081 A549 1
20542428 10.1016/j.bmcl.2010.05.081 DU-145 1
20542428 10.1016/j.bmcl.2010.05.081 SK-BR-3 1
20542428 10.1016/j.bmcl.2010.05.081 KB 1
20542428 10.1016/j.bmcl.2010.05.081 NON-PROTEIN TARGET 1
34592435 10.1016/j.bmcl.2021.128382 A549 1
34592435 10.1016/j.bmcl.2021.128382 MCF7 1
34592435 10.1016/j.bmcl.2021.128382 LoVo 1
34592435 10.1016/j.bmcl.2021.128382 BALB/3T3 1

Data from ChEMBL 36 via Core Engine