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Compound Detail

CHEMBL4072858

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Cc1c[nH]c(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072858
Phase Preclinical
Structure Type MOL
InChI Key MRNCBXJQNVCGQK-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

500.4
MW (Da)
4.56
ALogP
9
HBA
4
HBD
160.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19Cl2N9O2
MW 500.35
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.40

Activity Summary

EC50 1 meas. best 6.92
IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 EC50 6.92 6.92 120.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 7.0 % Rattus norvegicus
T1/2 0.9667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.0 nM 8.7 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 120.0 nM 6.92 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 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