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Compound Detail

CHEMBL505209

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NC(=S)N/N=C/c1c(O)ccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505209
Phase Preclinical
Structure Type MOL
InChI Key INVDVNVYLCEPSF-VGOFMYFVSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
1.71
ALogP
3
HBA
3
HBD
70.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3OS
MW 245.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.24

Activity Summary

IC50 4 meas. best 6.7
EC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 1
HEp-2
CHEMBL614735
 IC50 6.7 6.7 200.0 1
SK-N-MC
CHEMBL614163
 IC50 6.3 6.3 500.0 1
SW-620
CHEMBL612262
 IC50 5.33 5.33 4700.0 1
Unchecked
CHEMBL612545
 EC50 4.94 4.73 11577.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 200.0 nM 6.7 Antiproliferative activity against human Hep2 cells after 72 hrs by MTT test 18358728
HeLa IC50 = 200.0 nM 6.7 Antiproliferative activity against human HeLa cells after 72 hrs by MTT test 18358728
SK-N-MC IC50 = 500.0 nM 6.3 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 19601577
SW-620 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human SW620 cells after 72 hrs by MTT test 18358728
Unchecked EC50 = 11577.0 nM 4.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 22807.0 nM 4.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 24471.0 nM 4.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Literature References

PubMed DOI Target Context # Activities
18358728 10.1016/j.bmc.2008.03.006 HEp-2 1
18358728 10.1016/j.bmc.2008.03.006 HeLa 1
18358728 10.1016/j.bmc.2008.03.006 MIA PaCa-2 1
18358728 10.1016/j.bmc.2008.03.006 SW-620 1
18358728 10.1016/j.bmc.2008.03.006 MCF7 1
18358728 10.1016/j.bmc.2008.03.006 WI-38 1
19601577 10.1021/jm900552r SK-N-MC 1
19601577 10.1021/jm900552r MRC5 1

Data from ChEMBL 36 via Core Engine