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Compound Detail

CHEMBL457504

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N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457504
Phase Preclinical
Structure Type MOL
InChI Key BMZRVOVNUMQTIN-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.2
MW (Da)
2.40
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.66
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 C10H5F3N4O
MW 254.17
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 6.51
EC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver
CHEMBL613580
 EC50 7.4 7.4 40.0 1
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
CHEMBL2221345
 IC50 6.51 6.4 310.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver EC50 = 40.0 nM 7.4 Mitochondrial uncoupling activity in mouse liver mitochondria assessed as effect... 29156129
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 310.0 nM 6.51 Inhibition of 1, 10-phenanthroline-induced HIF1 activation in human T47D cells b... 20929261
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 510.0 nM 6.29 Inhibition of hypoxia-induced HIF1 activation in human T47D cells by HRE3-TK-luc... 20929261

Literature References

PubMed DOI Target Context # Activities
20929261 10.1021/np100501n Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 6
31774672 10.1021/acs.jmedchem.9b01685 NON-PROTEIN TARGET 6
23245650 10.1021/np300711e MDA-MB-231 6
30523084 10.1126/science.aat9446 Plasmodium berghei 4
22938093 10.1021/np3002892 T47D 4
25265024 10.1021/np500374a SH-SY5Y 4
26637046 10.1021/acs.jnatprod.5b00819 T47D 3
25265024 10.1021/np500374a Unchecked 3
29773347 10.1016/j.bmc.2018.05.005 Unchecked 2
28233680 10.1016/j.bmc.2017.01.046 AMP-activated protein kinase, AMPK 2
28927904 10.1016/j.bmc.2017.08.021 Unchecked 2
30288223 10.1039/C8MD00274F GM15850 2
37411007 10.1021/acs.jnatprod.3c00148 SK-MEL-5 2
30288223 10.1039/C8MD00274F GM16216 2
22938093 10.1021/np3002892 Hep 3B2 2
31774672 10.1021/acs.jmedchem.9b01685 AMP-activated protein kinase, AMPK 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
24568614 10.1021/jm500174v Unchecked 1
23719286 10.1016/j.bmc.2013.04.063 Leishmania braziliensis 1
20843939 10.1124/dmd.110.035113 Hepatotoxicity 1

Data from ChEMBL 36 via Core Engine