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Compound Detail

CHEMBL5207335

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Nc1ccc(-c2cn3c4c(sc3n2)CCc2c[nH]cc2-4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207335
Phase Preclinical
Structure Type MOL
InChI Key VVZZMAUZJODOHH-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.74
ALogP
4
HBA
2
HBD
59.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4S
MW 306.39
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.15

Activity Summary

IC50 12 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 5.39 5.39 4085.0 1
KG-1a
CHEMBL4296453
 IC50 5.12 5.12 7605.0 1
KG-1
CHEMBL612264
 IC50 5.07 5.07 8552.0 1
MV4-11
CHEMBL613835
 IC50 5.07 5.07 8522.0 1
NOMO-1
CHEMBL2366198
 IC50 4.88 4.88 13280.0 1
K562
CHEMBL385
 IC50 4.77 4.77 16970.0 1
MOLT-4
CHEMBL614177
 IC50 4.74 4.74 18141.0 1
OCI-AML2
CHEMBL2366220
 IC50 4.7 4.7 19771.0 1
Unchecked
CHEMBL612545
 IC50 4.55 4.55 28391.0 1
HL-60
CHEMBL383
 IC50 4.43 4.43 37010.0 1
KCL-22
CHEMBL4296452
 IC50 4.43 4.43 37231.0 1
THP-1
CHEMBL614245
 IC50 4.27 4.27 53750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 4085.0 nM 5.39 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
KG-1a IC50 = 7605.0 nM 5.12 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
KG-1 IC50 = 8552.0 nM 5.07 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
MV4-11 IC50 = 8522.0 nM 5.07 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
NOMO-1 IC50 = 13280.0 nM 4.88 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 35339838
K562 IC50 = 16970.0 nM 4.77 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 35339838
MOLT-4 IC50 = 18141.0 nM 4.74 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
OCI-AML2 IC50 = 19771.0 nM 4.7 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
Unchecked IC50 = 28391.0 nM 4.55 Antiproliferative activity against human PL21 cells assessed as cell growth inhi... 35339838
HL-60 IC50 = 37010.0 nM 4.43 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 35339838
KCL-22 IC50 = 37231.0 nM 4.43 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
THP-1 IC50 = 53750.0 nM 4.27 Antiproliferative activity against human THP-1 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