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Compound Detail

CHEMBL4099272

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N#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099272
Phase Preclinical
Structure Type MOL
InChI Key QHRVOMUTPKEWTP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

451.3
MW (Da)
4.63
ALogP
7
HBA
3
HBD
115.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N8
MW 451.32
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.82

Activity Summary

EC50 1 meas. best 6.29
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 EC50 6.29 6.29 510.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 21.0 % Rattus norvegicus
T1/2 0.55 hr Homo sapiens
T1/2 0.8667 hr Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 510.0 nM 6.29 Inhibition of GSK3 expressed in in CHO-IR cells expressing human insulin recepto... 29016121

Literature References

PubMed DOI Target Context # Activities
29016121 10.1021/acs.jmedchem.7b00922 Liver 3
29016121 10.1021/acs.jmedchem.7b00922 Rattus norvegicus 3
29016121 10.1021/acs.jmedchem.7b00922 Unchecked 2
29016121 10.1021/acs.jmedchem.7b00922 Mus musculus 1
29016121 10.1021/acs.jmedchem.7b00922 Plasma 1

Data from ChEMBL 36 via Core Engine