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Compound Detail

CHEMBL5169362

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O=[N+]([O-])c1ccc(-c2cn3c4c(sc3n2)CCc2cn(CCN3CCCCC3)cc2-4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5169362
Phase Preclinical
Structure Type MOL
InChI Key WYJMAZFDTNVISF-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)
0.32
QED
1
Ro5 Violations
5
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 -1.52

Activity Summary

IC50 12 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.3 6.3 498.0 1
MV4-11
CHEMBL613835
 IC50 5.94 5.94 1152.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.9 5.9 1253.0 1
KG-1a
CHEMBL4296453
 IC50 5.87 5.87 1362.0 1
Unchecked
CHEMBL612545
 IC50 5.87 5.87 1362.0 1
THP-1
CHEMBL614245
 IC50 5.87 5.87 1361.0 1
MOLM-13
CHEMBL3706572
 IC50 5.82 5.82 1502.0 1
KG-1
CHEMBL612264
 IC50 5.65 5.65 2229.0 1
KCL-22
CHEMBL4296452
 IC50 5.61 5.61 2459.0 1
NOMO-1
CHEMBL2366198
 IC50 5.46 5.46 3448.0 1
HL-60
CHEMBL383
 IC50 5.37 5.37 4306.0 1
K562
CHEMBL385
 IC50 5.19 5.19 6416.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 498.0 nM 6.3 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
MV4-11 IC50 = 1152.0 nM 5.94 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
OCI-AML2 IC50 = 1253.0 nM 5.9 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
KG-1a IC50 = 1362.0 nM 5.87 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
Unchecked IC50 = 1362.0 nM 5.87 Antiproliferative activity against human PL21 cells assessed as cell growth inhi... 35339838
THP-1 IC50 = 1361.0 nM 5.87 Antiproliferative activity against human THP-1 cells assessed as cell growth inh... 35339838
MOLM-13 IC50 = 1502.0 nM 5.82 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
KG-1 IC50 = 2229.0 nM 5.65 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
KCL-22 IC50 = 2459.0 nM 5.61 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
NOMO-1 IC50 = 3448.0 nM 5.46 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 35339838
HL-60 IC50 = 4306.0 nM 5.37 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 35339838
K562 IC50 = 6416.0 nM 5.19 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