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Compound Detail

CHEMBL5560528

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COCCCCNC(=O)c1cccc(C2N(c3ncccc3OC)C(=O)CS2(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560528
Phase Preclinical
Structure Type MOL
InChI Key QLEVZKHTLFQHEO-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
14
PK Parameters
10
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
1.10
ALogP
8
HBA
1
HBD
127.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O6S
MW 448.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.00

Activity Summary

IC50 10 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 6.66 6.61 217.0 2
143B
CHEMBL614508
 IC50 6.53 6.53 295.0 1
SJSA-1
CHEMBL2366298
 IC50 6.52 6.52 304.0 1
MGC-803
CHEMBL3706566
 IC50 6.41 6.41 394.0 1
SAOS-2
CHEMBL614894
 IC50 6.37 6.37 430.0 1
MG-63
CHEMBL614347
 IC50 5.96 5.96 1092.0 1
A549
CHEMBL392
 IC50 5.72 5.72 1891.0 1
Unchecked
CHEMBL612545
 IC50 5.67 5.67 2128.0 1
PC-3
CHEMBL390
 IC50 5.37 5.37 4300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1663.0 ng.hr.mL-1 Mus musculus
AUC 9557.0 ng.hr.mL-1 Mus musculus
CL 13.5 mL.min-1.g-1 Homo sapiens
CL 28.5 mL.min-1.g-1 Mus musculus
CL 126.0 mL.min-1.kg-1 Mus musculus
Cmax 5.42 ug.mL-1 Mus musculus
Cmax 0.0783 ug.mL-1 Mus musculus
F 59.3 % Homo sapiens
F 61.0 % Mus musculus
F 115.0 % Mus musculus
T1/2 2.6 hr Homo sapiens
T1/2 1.23 hr Mus musculus
T1/2 0.222 hr Mus musculus
T1/2 1.53 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 217.0 nM 6.66 Antiproliferative activity against human MNNG/HOS cells assessed as inhibition o... 38232462
HOS-TE85 IC50 = 277.0 nM 6.56 Antiproliferative activity against human MNNG/HOS cells transfected with DDX5 sh... 38232462
143B IC50 = 295.0 nM 6.53 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 38232462
SJSA-1 IC50 = 304.0 nM 6.52 Antiproliferative activity against human SJSA-1 cells assessed as inhibition of ... 38232462
MGC-803 IC50 = 394.0 nM 6.41 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38232462
SAOS-2 IC50 = 430.0 nM 6.37 Antiproliferative activity against human SAOS-2 cells assessed as inhibition of ... 38232462
MG-63 IC50 = 1092.0 nM 5.96 Antiproliferative activity against human MG-63 cells assessed as inhibition of c... 38232462
A549 IC50 = 1891.0 nM 5.72 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38232462
Unchecked IC50 = 2128.0 nM 5.67 Antiproliferative activity against BMSC (unknown origin) assessed as inhibition ... 38232462
PC-3 IC50 = 4300.0 nM 5.37 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38232462

Literature References

PubMed DOI Target Context # Activities
38232462 10.1016/j.ejmech.2023.116082 ADMET 22
38232462 10.1016/j.ejmech.2023.116082 HOS-TE85 12
38232462 10.1016/j.ejmech.2023.116082 Unchecked 4
38232462 10.1016/j.ejmech.2023.116082 143B 1
38232462 10.1016/j.ejmech.2023.116082 SAOS-2 1
38232462 10.1016/j.ejmech.2023.116082 SJSA-1 1
38232462 10.1016/j.ejmech.2023.116082 MGC-803 1
38232462 10.1016/j.ejmech.2023.116082 MG-63 1
38232462 10.1016/j.ejmech.2023.116082 A549 1
38232462 10.1016/j.ejmech.2023.116082 PC-3 1

Data from ChEMBL 36 via Core Engine