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Compound Detail

CHEMBL5205434

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O=[N+]([O-])c1ccc(-c2cn3c4c(sc3n2)CCc2cn(CCCN3CCCC3)cc2-4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205434
Phase Preclinical
Structure Type MOL
InChI Key ZSUMFYRTTPDYOJ-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
5.02
ALogP
7
HBA
0
HBD
68.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O2S
MW 447.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

IC50 12 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.39 6.39 407.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.9 5.9 1272.0 1
THP-1
CHEMBL614245
 IC50 5.86 5.86 1375.0 1
Unchecked
CHEMBL612545
 IC50 5.78 5.78 1653.0 1
MV4-11
CHEMBL613835
 IC50 5.68 5.68 2108.0 1
KG-1a
CHEMBL4296453
 IC50 5.6 5.6 2525.0 1
KG-1
CHEMBL612264
 IC50 5.52 5.52 3015.0 1
MOLM-13
CHEMBL3706572
 IC50 5.49 5.49 3259.0 1
NOMO-1
CHEMBL2366198
 IC50 5.4 5.4 3962.0 1
HL-60
CHEMBL383
 IC50 5.39 5.39 4063.0 1
KCL-22
CHEMBL4296452
 IC50 5.32 5.32 4790.0 1
K562
CHEMBL385
 IC50 5.27 5.27 5328.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 407.0 nM 6.39 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
OCI-AML2 IC50 = 1272.0 nM 5.9 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
THP-1 IC50 = 1375.0 nM 5.86 Antiproliferative activity against human THP-1 cells assessed as cell growth inh... 35339838
Unchecked IC50 = 1653.0 nM 5.78 Antiproliferative activity against human PL21 cells assessed as cell growth inhi... 35339838
MV4-11 IC50 = 2108.0 nM 5.68 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
KG-1a IC50 = 2525.0 nM 5.6 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
KG-1 IC50 = 3015.0 nM 5.52 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
MOLM-13 IC50 = 3259.0 nM 5.49 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
NOMO-1 IC50 = 3962.0 nM 5.4 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 35339838
HL-60 IC50 = 4063.0 nM 5.39 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 35339838
KCL-22 IC50 = 4790.0 nM 5.32 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
K562 IC50 = 5328.0 nM 5.27 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 35339838

Literature References

PubMed DOI Target Context # Activities
35339838 10.1016/j.ejmech.2022.114292 MOLT-4 1
35339838 10.1016/j.ejmech.2022.114292 HL-60 1
35339838 10.1016/j.ejmech.2022.114292 KG-1 1
35339838 10.1016/j.ejmech.2022.114292 MOLM-13 1
35339838 10.1016/j.ejmech.2022.114292 MV4-11 1
35339838 10.1016/j.ejmech.2022.114292 KG-1a 1
35339838 10.1016/j.ejmech.2022.114292 NOMO-1 1
35339838 10.1016/j.ejmech.2022.114292 OCI-AML2 1
35339838 10.1016/j.ejmech.2022.114292 Unchecked 1
35339838 10.1016/j.ejmech.2022.114292 THP-1 1
35339838 10.1016/j.ejmech.2022.114292 K562 1
35339838 10.1016/j.ejmech.2022.114292 KCL-22 1

Data from ChEMBL 36 via Core Engine