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Compound Detail

CHEMBL352708

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CNC(=S)N(C)CCNc1c2ccccc2nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352708
Phase Preclinical
Structure Type MOL
InChI Key LZXUHHGAOZIYPO-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.24
ALogP
3
HBA
2
HBD
40.2
PSA (Ų)
0.57
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 C18H20N4S
MW 324.45
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.93

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 8.0 5.9667 10.0 3
Ovarian cancer cell line
CHEMBL613895
 IC50 8.0 8.0 10.0 1
U-87 MG
CHEMBL614247
 IC50 5.74 5.74 1830.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.66 5.635 2200.0 2
C13
CHEMBL614863
 IC50 5.43 5.43 3700.0 1
NCI-H460
CHEMBL396
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 10.0 nM 8.0 Clonogenic survival activity against human leukemia (HL-60) cells; 0.01-10 range 12270182
Ovarian cancer cell line IC50 = 10.0 nM 8.0 Clonogenic survival activity against human ovarian cancer cells (2008, C13*) cel... 12270182
U-87 MG IC50 = 1830.0 nM 5.74 In vitro inhibitory concentration against growth of U87MG glioblastoma cell line... 15603970
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Cytotoxicity against human ovarian 2008 (wild type) cell lines 11728195
NON-PROTEIN TARGET IC50 = 2460.0 nM 5.61 In vitro inhibitory concentration against growth of SNB19 glioblastoma cell line... 15603970
C13 IC50 = 3700.0 nM 5.43 Cytotoxicity against cisplatin-resistant cell lines (C13*) 11728195
NCI-H460 IC50 = 9500.0 nM 5.02 Cytotoxicity against human H460 cell line by MTS assay 16722638
HL-60 IC50 = 11000.0 nM 4.96 Cytotoxicity against HL-60 leukemia cells 11728195
HL-60 IC50 = 11500.0 nM 4.94 Cytotoxicity against human HL60 cell line by MTS assay 16722638

Literature References

PubMed DOI Target Context # Activities
12617907 10.1016/s0960-894x(02)01078-8 Nucleic Acid 1
11728195 10.1021/jm010293m HL-60 1
11728195 10.1021/jm010293m NON-PROTEIN TARGET 1
11728195 10.1021/jm010293m C13 1
12270182 10.1016/s0960-894x(02)00620-0 Nucleic Acid 1
12270182 10.1016/s0960-894x(02)00620-0 HL-60 1
12270182 10.1016/s0960-894x(02)00620-0 Ovarian cancer cell line 1
12270182 10.1016/s0960-894x(02)00620-0 Unchecked 1
15603970 10.1016/j.bmcl.2004.10.049 NON-PROTEIN TARGET 1
15603970 10.1016/j.bmcl.2004.10.049 U-87 MG 1
16722638 10.1021/jm060035v NCI-H460 1
16722638 10.1021/jm060035v HL-60 1

Data from ChEMBL 36 via Core Engine