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Compound Detail

CHEMBL5288916

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CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288916
Phase Preclinical
Structure Type MOL
InChI Key SPBSZKORELYQFI-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
4.89
ALogP
5
HBA
2
HBD
49.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4S
MW 338.48
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 IC50 4.59 4.59 25760.0 1
SK-OV-3
CHEMBL614925
 IC50 4.58 4.58 26230.0 1
MDA-MB-231
CHEMBL400
 IC50 4.56 4.56 27430.0 1
Unchecked
CHEMBL612545
 IC50 4.51 4.36 30740.0 2
JIMT-1
CHEMBL4296443
 IC50 4.38 4.38 42180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 IC50 = 25760.0 nM 4.59 Cytotoxicity against human U251 cells assessed as inhibition of cell growth meas... 36332551
SK-OV-3 IC50 = 26230.0 nM 4.58 Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... 36332551
MDA-MB-231 IC50 = 27430.0 nM 4.56 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 36332551
Unchecked IC50 = 30740.0 nM 4.51 Antiproliferative activity against human U87 cells assessed as inhibition of cel... 36332551
JIMT-1 IC50 = 42180.0 nM 4.38 Antiproliferative activity against human JIMT-1 cells assessed as cell growth in... 36332551
Unchecked IC50 = 61240.0 nM 4.21 Antiproliferative activity against human HLF1 cells assessed as cell growth inhi... 36332551

Literature References

PubMed DOI Target Context # Activities
36332551 10.1016/j.ejmech.2022.114874 Unchecked 2
36332551 10.1016/j.ejmech.2022.114874 U-251 1
36332551 10.1016/j.ejmech.2022.114874 MDA-MB-231 1
36332551 10.1016/j.ejmech.2022.114874 JIMT-1 1
36332551 10.1016/j.ejmech.2022.114874 SK-OV-3 1

Data from ChEMBL 36 via Core Engine