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Compound Detail

CHEMBL3091935

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CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3091935
Phase Preclinical
Structure Type MOL
InChI Key URHXRKUDHYQBDK-HDPAMLMOSA-M
Parent Compound CHEMBL3140008
Active Moiety CHEMBL3140008
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

464.7
MW (Da)
3.46
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN3OS3
MW 500.11
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.96

Activity Summary

EC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 EC50 6.3 6.3 500.0 1
MCF7
CHEMBL387
 EC50 6.22 6.22 600.0 1
MEF
CHEMBL614342
 EC50 5.17 5.17 6800.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 EC50 = 500.0 nM 6.3 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 24312699
MCF7 EC50 = 600.0 nM 6.22 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 24312699
MEF EC50 = 6800.0 nM 5.17 Cytotoxicity against C57BL/6 mouse MEF assessed as growth inhibition after 72 hr... 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