Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3091958

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1cccc[n+]1C.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3091958
Phase Preclinical
Structure Type MOL
InChI Key QMYDLWHULFSOEA-UXJRWBAGSA-M
Parent Compound CHEMBL3139999
Active Moiety CHEMBL3139999
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
1.90
ALogP
6
HBA
0
HBD
38.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O2S2
MW 448.01
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.89

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 EC50 5.4 5.4 4000.0 1
MCF7
CHEMBL387
 EC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 EC50 = 4000.0 nM 5.4 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 24312699
MCF7 EC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 24312699

Literature References

PubMed DOI Target Context # Activities
24312699 10.1021/ml400204n ADMET 1
24312699 10.1021/ml400204n MEF 1
24312699 10.1021/ml400204n MCF7 1
24312699 10.1021/ml400204n MDA-MB-231 1

Data from ChEMBL 36 via Core Engine