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Compound Detail

CHEMBL390195

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O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390195
Phase Preclinical
Structure Type MOL
InChI Key WQSHHAVECQJKLX-YBFXNURJSA-N
7
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.70
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O2
MW 291.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.26

Activity Summary

IC50 18 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.38 7.38 42.2 1
SK-N-MC
CHEMBL614163
 IC50 6.52 6.077 300.0 10
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.4233 500.0 3
ADMET
CHEMBL612558
 IC50 6.08 6.08 830.0 1
DMS-53
CHEMBL1075434
 IC50 5.96 5.96 1100.0 1
A549
CHEMBL392
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 42.2 nM 7.38 Antimalarial activity against Plasmodium falciparum 7G8 33895706
SK-N-MC IC50 = 300.0 nM 6.52 Antiproliferative activity against human SK-N-MC cells 19601577
SK-N-MC IC50 = 300.0 nM 6.52 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 19601577
SK-N-MC IC50 = 500.0 nM 6.3 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 19216562
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human SK-N-MC cells after 22 to 72 hrs by MTT... 27187862
SK-N-MC IC50 = 590.0 nM 6.23 Antiproliferative activity against human SK-N-MC cells by MTT assay 17963372
SK-N-MC IC50 = 710.0 nM 6.15 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 17602603
ADMET IC50 = 830.0 nM 6.08 Antiproliferative activity against human SK-MN-C cells by MTT assay 18159922
SK-N-MC IC50 = 1000.0 nM 6.0 Antiproliferative activity against human SK-N-MC cells after 96 hrs by MTT assay 19601577
DMS-53 IC50 = 1100.0 nM 5.96 Antiproliferative activity at human DMS53 cells after 72 hrs by MTT assay 22861499
SK-N-MC IC50 = 1100.0 nM 5.96 Antiproliferative activity at human SK-N-MC cells after 72 hrs by MTT assay 22861499
SK-N-MC IC50 = 1300.0 nM 5.89 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 22858101
A549 IC50 = 2200.0 nM 5.66 Antiproliferative activity at human A549 cells after 72 hrs by MTT assay 22861499
SK-N-MC IC50 = 2530.0 nM 5.6 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTS assay 21846118
SK-N-MC IC50 = 2530.0 nM 5.6 Cytotoxicity against human SK-N-MC cells assessed as growth inhibition after 72 ... 23276209
NON-PROTEIN TARGET IC50 = 5400.0 nM 5.27 Antiproliferative activity against rat L8 cells after 22 to 72 hrs by MTT assay 27187862
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... 23306052
NON-PROTEIN TARGET IC50 = 20100.0 nM 4.7 Antiproliferative activity against HUVEC after 22 to 72 hrs by MTT assay 27187862

Literature References

PubMed DOI Target Context # Activities
21846118 10.1021/jm200924c SK-N-MC 4
17963372 10.1021/jm070839q SK-N-MC 3
27187862 10.1016/j.ejmech.2016.05.015 NON-PROTEIN TARGET 3
19601577 10.1021/jm900552r SK-N-MC 3
22861499 10.1021/jm300768u SK-N-MC 3
- 10.1007/s00044-011-9662-9 Human alphaherpesvirus 1 2
17602603 10.1021/jm070445z SK-N-MC 2
- 10.1007/s00044-011-9662-9 Coxsackievirus B4 2
23306052 10.1016/j.bmc.2012.12.012 Human immunodeficiency virus type 1 integrase 2
33895706 10.1016/j.bmc.2021.116159 Plasmodium falciparum 1
22861499 10.1021/jm300768u MRC5 1
22861499 10.1021/jm300768u A549 1
22861499 10.1021/jm300768u DMS-53 1
22361685 10.1016/j.ejmech.2012.01.056 Human immunodeficiency virus type 1 reverse transcriptase 1
- 10.1007/s00044-011-9662-9 Escherichia coli 1
- 10.1007/s00044-011-9662-9 Staphylococcus aureus 1
19216562 10.1021/jm801585u SK-N-MC 1
- 10.1007/s00044-011-9662-9 Vero 1
18159922 10.1021/jm7012562 Serotransferrin 1
18159922 10.1021/jm7012562 Unchecked 1

Data from ChEMBL 36 via Core Engine