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Compound Detail

CHEMBL3422651

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CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422651
Phase Preclinical
Structure Type MOL
InChI Key OOGHGWKBJXQNEJ-QFIPXVFZSA-N
3
Targets
5
Activities
1
Assay Types
14
PK Parameters
11
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.65
ALogP
5
HBA
2
HBD
79.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O2
MW 402.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 5 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 7.64 6.4467 23.0 3
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
CHEMBL3421525
 IC50 6.42 6.42 384.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1
CHEMBL3421524
 IC50 5.69 5.69 2060.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 104247.5 ng.hr.mL-1 Mus musculus
CL 38.0 mL.min-1.kg-1 Mus musculus
CL 2.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 35000.0 nM Mus musculus
F 42.0 % Mus musculus
F 100.0 % Rattus norvegicus
Fu 0.0164 - Mus musculus
Fu 0.0003 - Rattus norvegicus
Fu 0.0033 - Homo sapiens
T1/2 0.35 hr Mus musculus
T1/2 0.35 hr Rattus norvegicus
T1/2 0.4667 hr Homo sapiens
T1/2 1.4 hr Mus musculus
T1/2 3.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 23.0 nM 7.64 Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 343.0 nM 6.46 Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-b... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 IC50 = 384.0 nM 6.42 Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 IC50 = 2060.0 nM 5.69 Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate a... 25849762
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 5770.0 nM 5.24 Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secreti... 25849762

Literature References

PubMed DOI Target Context # Activities
25849762 10.1021/acs.jmedchem.5b00352 Mus musculus 7
25849762 10.1021/acs.jmedchem.5b00352 Rattus norvegicus 5
25849762 10.1021/acs.jmedchem.5b00352 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 3
25849762 10.1021/acs.jmedchem.5b00352 Plasma 3
25849762 10.1021/acs.jmedchem.5b00352 Hepatocyte 3
25849762 10.1021/acs.jmedchem.5b00352 No relevant target 2
25849762 10.1021/acs.jmedchem.5b00352 ADMET 2
25849762 10.1021/acs.jmedchem.5b00352 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 1
25849762 10.1021/acs.jmedchem.5b00352 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 1
25849762 10.1021/acs.jmedchem.5b00352 A549 1
25849762 10.1021/acs.jmedchem.5b00352 Unchecked 1

Data from ChEMBL 36 via Core Engine