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Compound Detail

CHEMBL5177337

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Nc1ccc(-c2cn3c4c(sc3n2)CCc2cn(S(=O)(=O)c3ccccc3)cc2-4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177337
Phase Preclinical
Structure Type MOL
InChI Key QNMIKCCQIRRKTL-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.45
ALogP
7
HBA
1
HBD
82.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N4O2S2
MW 446.56
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

IC50 10 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 4.88 4.88 13291.0 1
KG-1a
CHEMBL4296453
 IC50 4.73 4.73 18481.0 1
KG-1
CHEMBL612264
 IC50 4.6 4.6 25220.0 1
MV4-11
CHEMBL613835
 IC50 4.57 4.57 26880.0 1
MOLT-4
CHEMBL614177
 IC50 4.2 4.2 62750.0 1
K562
CHEMBL385
 IC50 4.15 4.15 70400.0 1
KCL-22
CHEMBL4296452
 IC50 4.15 4.15 70970.0 1
OCI-AML2
CHEMBL2366220
 IC50 4.13 4.13 73571.0 1
NOMO-1
CHEMBL2366198
 IC50 4.06 4.06 87661.0 1
HL-60
CHEMBL383
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 13291.0 nM 4.88 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
KG-1a IC50 = 18481.0 nM 4.73 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
KG-1 IC50 = 25220.0 nM 4.6 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
MV4-11 IC50 = 26880.0 nM 4.57 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
MOLT-4 IC50 = 62750.0 nM 4.2 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
K562 IC50 = 70400.0 nM 4.15 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 35339838
KCL-22 IC50 = 70970.0 nM 4.15 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
OCI-AML2 IC50 = 73571.0 nM 4.13 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
NOMO-1 IC50 = 87661.0 nM 4.06 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 35339838
HL-60 IC50 = 100000.0 nM 4.0 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 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