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Compound Detail

CHEMBL1241156

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CC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241156
Phase Preclinical
Structure Type MOL
InChI Key ICQQXCFFGHOVQV-JEPNHJGPSA-N
9
Targets
10
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

568.6
MW (Da)
6.29
ALogP
7
HBA
2
HBD
122.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H24N4O5
MW 568.59
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -1.02

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 6.02 600.0 2
A549
CHEMBL392
 IC50 6.05 6.05 900.0 1
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
NCI-H460
CHEMBL396
 IC50 5.92 5.92 1200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.89 5.89 1300.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.8 5.8 1600.0 1
NCI-H226
CHEMBL614740
 IC50 5.77 5.77 1700.0 1
ADMET
CHEMBL612558
 IC50 5.58 5.58 2600.0 1
MEF
CHEMBL614342
 IC50 5.26 5.26 5500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 10.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxicity against human H441 cells after 72 hrs by SRB assay 20598402
A549 IC50 = 900.0 nM 6.05 Cytotoxicity against human A549 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
NCI-H460 IC50 = 1200.0 nM 5.92 Cytotoxicity against human H460 cells after 72 hrs by SRB assay 20598402
MDA-MB-231 IC50 = 1300.0 nM 5.89 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay 20598402
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Cytotoxicity against human U87MG cells after 72 hrs by SRB assay 20598402
MIA PaCa-2 IC50 = 1600.0 nM 5.8 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by SRB assay 20598402
NCI-H226 IC50 = 1700.0 nM 5.77 Cytotoxicity against human NCI-H226 cells after 72 hrs by SRB assay 20598402
ADMET IC50 = 2600.0 nM 5.58 Cytotoxicity against human MCF10A cells after 72 hrs by SRB assay 20598402
MEF IC50 = 5500.0 nM 5.26 Cytotoxicity against MEF after 72 hrs by SRB assay 20598402

Literature References

PubMed DOI Target Context # Activities
20598402 10.1016/j.ejmech.2010.06.005 Serum 3
20598402 10.1016/j.ejmech.2010.06.005 NON-PROTEIN TARGET 2
20598402 10.1016/j.ejmech.2010.06.005 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 No relevant target 1
20598402 10.1016/j.ejmech.2010.06.005 Mus musculus 1

Data from ChEMBL 36 via Core Engine