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Compound Detail

CHEMBL3098649

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O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098649
Phase Preclinical
Structure Type MOL
InChI Key ZQZRTJIHERHBIG-DJKKODMXSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
3.14
ALogP
7
HBA
1
HBD
93.3
PSA (Ų)
0.38
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 C16H12BrN5O2S
MW 418.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.49

Activity Summary

IC50 7 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.91 4.91 12302.7 2
HepG2
CHEMBL395
 IC50 4.73 4.73 18590.0 1
MCF7
CHEMBL387
 IC50 4.72 4.72 19100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.67 4.64 21320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12302.69 nM 4.91 Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA as... 24286761
Unchecked IC50 = 12400.0 nM 4.91 Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA as... 24286761
HepG2 IC50 = 18590.0 nM 4.73 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 24286761
MCF7 IC50 = 19100.0 nM 4.72 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 24286761
NON-PROTEIN TARGET IC50 = 21320.0 nM 4.67 Cytotoxicity against human SW1116 cells after 48 hrs by MTT assay 24286761
NON-PROTEIN TARGET IC50 = 24510.0 nM 4.61 Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay 24286761

Literature References

PubMed DOI Target Context # Activities
24286761 10.1016/j.bmc.2013.11.004 Unchecked 2
24286761 10.1016/j.bmc.2013.11.004 NON-PROTEIN TARGET 2
24286761 10.1016/j.bmc.2013.11.004 NIH3T3 1
24286761 10.1016/j.bmc.2013.11.004 MCF7 1
24286761 10.1016/j.bmc.2013.11.004 HepG2 1

Data from ChEMBL 36 via Core Engine