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Compound Detail

CHEMBL1241832

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O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241832
Phase Preclinical
Structure Type MOL
InChI Key XOXCTLAKMCIWCF-CVKSISIWSA-N
10
Targets
11
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.85
ALogP
4
HBA
3
HBD
90.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N4O2
MW 406.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

IC50 10 meas. best 6.0
Ki 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.85 1000.0 2
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
Sphingosine kinase 1
CHEMBL4394
 Ki 5.97 5.97 1060.0 1
NCI-H460
CHEMBL396
 IC50 5.5 5.5 3200.0 1
A549
CHEMBL392
 IC50 5.42 5.42 3800.0 1
ADMET
CHEMBL612558
 IC50 5.39 5.39 4100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.36 5.36 4400.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.32 5.32 4800.0 1
MEF
CHEMBL614342
 IC50 5.3 5.3 5000.0 1
NCI-H226
CHEMBL614740
 IC50 5.24 5.24 5700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 7.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human U87MG cells after 72 hrs by SRB assay 20598402
HeLa IC50 = 1000.0 nM 6.0 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 20598402
Sphingosine kinase 1 Ki = 1060.0 nM 5.97 Competitive inhibition of recombinant sphingosine kinase 1 using D-erythro-sphin... 21050755
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxicity against human H441 cells after 72 hrs by SRB assay 20598402
NCI-H460 IC50 = 3200.0 nM 5.5 Cytotoxicity against human H460 cells after 72 hrs by SRB assay 20598402
A549 IC50 = 3800.0 nM 5.42 Cytotoxicity against human A549 cells after 72 hrs by SRB assay 20598402
ADMET IC50 = 4100.0 nM 5.39 Cytotoxicity against human MCF10A cells after 72 hrs by SRB assay 20598402
MDA-MB-231 IC50 = 4400.0 nM 5.36 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay 20598402
MIA PaCa-2 IC50 = 4800.0 nM 5.32 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by SRB assay 20598402
MEF IC50 = 5000.0 nM 5.3 Cytotoxicity against MEF after 72 hrs by SRB assay 20598402
NCI-H226 IC50 = 5700.0 nM 5.24 Cytotoxicity against human NCI-H226 cells after 72 hrs by SRB assay 20598402

Literature References

PubMed DOI Target Context # Activities
20598402 10.1016/j.ejmech.2010.06.005 NON-PROTEIN TARGET 2
21050755 10.1016/j.bmcl.2010.10.005 Sphingosine kinase 1 2
34418572 10.1016/j.bmcl.2021.128329 Sphingosine kinase 1 2
20598402 10.1016/j.ejmech.2010.06.005 HeLa 1
20598402 10.1016/j.ejmech.2010.06.005 NCI-H460 1
20598402 10.1016/j.ejmech.2010.06.005 NCI-H226 1
20598402 10.1016/j.ejmech.2010.06.005 A549 1
20598402 10.1016/j.ejmech.2010.06.005 MDA-MB-231 1
20598402 10.1016/j.ejmech.2010.06.005 MIA PaCa-2 1
20598402 10.1016/j.ejmech.2010.06.005 ADMET 1
20598402 10.1016/j.ejmech.2010.06.005 MEF 1
20598402 10.1016/j.ejmech.2010.06.005 Mus musculus 1
21050755 10.1016/j.bmcl.2010.10.005 Sphingosine kinase 2 1

Data from ChEMBL 36 via Core Engine