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Compound Detail

CHEMBL3098642

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O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098642
Phase Preclinical
Structure Type MOL
InChI Key RQUJYCYSILSUEZ-QGMBQPNBSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
1.79
ALogP
9
HBA
3
HBD
133.7
PSA (Ų)
0.26
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 C16H13N5O4S
MW 371.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 7 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.12 6.12 760.0 1
MCF7
CHEMBL387
 IC50 6.04 6.04 910.0 1
Unchecked
CHEMBL612545
 IC50 5.93 5.93 1174.9 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.9 5.855 1260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 760.0 nM 6.12 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 24286761
MCF7 IC50 = 910.0 nM 6.04 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 24286761
Unchecked IC50 = 1174.9 nM 5.93 Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA as... 24286761
Unchecked IC50 = 1180.0 nM 5.93 Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA as... 24286761
NON-PROTEIN TARGET IC50 = 1260.0 nM 5.9 Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay 24286761
NON-PROTEIN TARGET IC50 = 1540.0 nM 5.81 Cytotoxicity against human SW1116 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