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Compound Detail

CHEMBL5171477

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Cc1ccnc(N2C(=O)CSC2c2cccc(C(=O)NCCCCn3cccn3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171477
Phase Preclinical
Structure Type MOL
InChI Key CPZPCICKSNXNHQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.58
ALogP
6
HBA
1
HBD
80.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O2S
MW 435.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.98

Activity Summary

IC50 4 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 7.71 7.705 19.6 2
SJSA-1
CHEMBL2366298
 IC50 7.48 7.48 33.2 1
MG-63
CHEMBL614347
 IC50 7.41 7.41 38.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 128.7 mL.min-1.g-1 Homo sapiens
CL 1022.0 mL.min-1.g-1 Rattus norvegicus
CL 392.0 mL.min-1.g-1 Mus musculus
CL 41.8 mL.min-1.g-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 19.6 nM 7.71 Antiproliferative activity against human MNNG/HOS cells assessed as cell growth ... 34861640
HOS-TE85 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MNNG/HOS cells assessed as inhibition o... 38232462
SJSA-1 IC50 = 33.2 nM 7.48 Antiproliferative activity against human SJSA-1 cells assessed as cell growth in... 34861640
MG-63 IC50 = 38.9 nM 7.41 Antiproliferative activity against human MG-63 cells assessed as cell growth inh... 34861640

Literature References

PubMed DOI Target Context # Activities
34861640 10.1016/j.ejmech.2021.114010 ADMET 4
34861640 10.1016/j.ejmech.2021.114010 No relevant target 2
34861640 10.1016/j.ejmech.2021.114010 HOS-TE85 1
34861640 10.1016/j.ejmech.2021.114010 U2OS 1
34861640 10.1016/j.ejmech.2021.114010 143B 1
34861640 10.1016/j.ejmech.2021.114010 SW1353 1
34861640 10.1016/j.ejmech.2021.114010 HOS 1
34861640 10.1016/j.ejmech.2021.114010 SJSA-1 1
34861640 10.1016/j.ejmech.2021.114010 MG-63 1
34861640 10.1016/j.ejmech.2021.114010 SAOS-2 1
34861640 10.1016/j.ejmech.2021.114010 Unchecked 1
34861640 10.1016/j.ejmech.2021.114010 GES1 1
38232462 10.1016/j.ejmech.2023.116082 HOS-TE85 1

Data from ChEMBL 36 via Core Engine