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Compound Detail

CHEMBL3893442

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COC(=O)CCc1ccc(Oc2cc3cc(-c4cnccn4)[nH]c3cc2C2CCC(=O)N2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3893442
Phase Preclinical
Structure Type MOL
InChI Key ZXCCXBKGJRIJQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
4.82
ALogP
6
HBA
1
HBD
97.4
PSA (Ų)
0.39
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 C27H26N4O4
MW 470.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.40

Activity Summary

EC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 2.1 nM 8.68 Glucokinase-Activating Assay: To test the exemplified compounds, the following a... -

Data from ChEMBL 36 via Core Engine