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Compound Detail

CHEMBL100326

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CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100326
Phase Preclinical
Structure Type MOL
InChI Key PFSHGYYOLVTIGM-OTYYAQKOSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
2.46
ALogP
4
HBA
0
HBD
46.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O
MW 291.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.44

Activity Summary

IC50 6 meas. best 6.22
EC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 EC50 6.3 6.3 500.0 1
SK-BR-3
CHEMBL613834
 IC50 6.22 6.22 600.0 1
MDA-MB-231
CHEMBL400
 EC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 5.3133 3000.0 3
A549
CHEMBL392
 IC50 5.38 5.38 4200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.19 4.19 64700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 EC50 = 500.0 nM 6.3 Cytotoxicity against human MDA-MB-468 cells after 72 hrs by SRB assay 20728364
SK-BR-3 IC50 = 600.0 nM 6.22 Cytotoxicity against human SKBR3 cells after 72 hrs by SRB assay 20728364
MDA-MB-231 EC50 = 800.0 nM 6.1 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay 20728364
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of NF-kappaB activation in human K562 cells 20728364
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Cytotoxicity against human KB3-1 cells after 72 hrs by MTT assay 21035234
A549 IC50 = 4200.0 nM 5.38 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21035234
NON-PROTEIN TARGET IC50 = 5100.0 nM 5.29 Cytotoxicity against human Caov3 cells after 72 hrs by MTT assay 21035234
NON-PROTEIN TARGET IC50 = 7400.0 nM 5.13 Cytotoxicity against human multi drug resistant subclone KB 8.5 cells after 72 h... 21035234
NON-PROTEIN TARGET EC50 = 64700.0 nM 4.19 In vitro effective concentration against HIV-1 cytopathic effect in T4 cells 10956199

Literature References

PubMed DOI Target Context # Activities
21035234 10.1016/j.ejmech.2010.09.058 NON-PROTEIN TARGET 3
20728364 10.1016/j.bmc.2010.07.063 MDA-MB-231 2
10956199 10.1021/jm000038m MT4 1
10956199 10.1021/jm000038m NON-PROTEIN TARGET 1
10956199 10.1021/jm000038m ADMET 1
20728364 10.1016/j.bmc.2010.07.063 Unchecked 1
20728364 10.1016/j.bmc.2010.07.063 MDA-MB-468 1
20728364 10.1016/j.bmc.2010.07.063 SK-BR-3 1
21035234 10.1016/j.ejmech.2010.09.058 A549 1

Data from ChEMBL 36 via Core Engine