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Compound Detail

CHEMBL5207842

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Cn1cc2c(c1)-c1c(sc3nc(-c4ccc(N)cc4)cn13)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207842
Phase Preclinical
Structure Type MOL
InChI Key HZIYESNZXAVOFV-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.75
ALogP
5
HBA
1
HBD
48.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4S
MW 320.42
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.15

Activity Summary

IC50 12 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 5.53 5.53 2959.0 1
KG-1
CHEMBL612264
 IC50 5.36 5.36 4390.0 1
KG-1a
CHEMBL4296453
 IC50 5.34 5.34 4558.0 1
MOLM-13
CHEMBL3706572
 IC50 5.25 5.25 5654.0 1
K562
CHEMBL385
 IC50 4.96 4.96 11010.0 1
MOLT-4
CHEMBL614177
 IC50 4.85 4.85 14120.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18311.0 1
KCL-22
CHEMBL4296452
 IC50 4.73 4.73 18711.0 1
THP-1
CHEMBL614245
 IC50 4.71 4.71 19641.0 1
OCI-AML2
CHEMBL2366220
 IC50 4.58 4.58 25980.0 1
HL-60
CHEMBL383
 IC50 4.56 4.56 27461.0 1
NOMO-1
CHEMBL2366198
 IC50 4.52 4.52 29940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2959.0 nM 5.53 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
KG-1 IC50 = 4390.0 nM 5.36 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
KG-1a IC50 = 4558.0 nM 5.34 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
MOLM-13 IC50 = 5654.0 nM 5.25 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
K562 IC50 = 11010.0 nM 4.96 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 35339838
MOLT-4 IC50 = 14120.0 nM 4.85 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
Unchecked IC50 = 18311.0 nM 4.74 Antiproliferative activity against human PL21 cells assessed as cell growth inhi... 35339838
KCL-22 IC50 = 18711.0 nM 4.73 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
THP-1 IC50 = 19641.0 nM 4.71 Antiproliferative activity against human THP-1 cells assessed as cell growth inh... 35339838
OCI-AML2 IC50 = 25980.0 nM 4.58 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
HL-60 IC50 = 27461.0 nM 4.56 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 35339838
NOMO-1 IC50 = 29940.0 nM 4.52 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 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