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Compound Detail

CHEMBL5185748

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CN1CCN(CCCn2cc3c(c2)-c2c(sc4nc(-c5ccc([N+](=O)[O-])cc5)cn24)CC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185748
Phase Preclinical
Structure Type MOL
InChI Key DTWMCCAJAUWLHO-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.18
ALogP
8
HBA
0
HBD
71.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O2S
MW 476.61
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.56

Activity Summary

IC50 12 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 6.45 6.45 358.0 1
OCI-AML2
CHEMBL2366220
 IC50 6.43 6.43 375.0 1
MV4-11
CHEMBL613835
 IC50 6.42 6.42 378.0 1
NOMO-1
CHEMBL2366198
 IC50 6.39 6.39 409.0 1
KG-1
CHEMBL612264
 IC50 6.38 6.38 415.0 1
KG-1a
CHEMBL4296453
 IC50 6.23 6.23 587.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 940.0 1
HL-60
CHEMBL383
 IC50 5.88 5.88 1318.0 1
KCL-22
CHEMBL4296452
 IC50 5.87 5.87 1360.0 1
K562
CHEMBL385
 IC50 5.86 5.86 1373.0 1
MOLT-4
CHEMBL614177
 IC50 5.74 5.74 1842.0 1
THP-1
CHEMBL614245
 IC50 5.7 5.7 1985.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 358.0 nM 6.45 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
OCI-AML2 IC50 = 375.0 nM 6.43 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
MV4-11 IC50 = 378.0 nM 6.42 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
NOMO-1 IC50 = 409.0 nM 6.39 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 35339838
KG-1 IC50 = 415.0 nM 6.38 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
KG-1a IC50 = 587.0 nM 6.23 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
Unchecked IC50 = 940.0 nM 6.03 Antiproliferative activity against human PL21 cells assessed as cell growth inhi... 35339838
HL-60 IC50 = 1318.0 nM 5.88 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 35339838
KCL-22 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
K562 IC50 = 1373.0 nM 5.86 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 35339838
MOLT-4 IC50 = 1842.0 nM 5.74 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
THP-1 IC50 = 1985.0 nM 5.7 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