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Compound Detail

CHEMBL3665975

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Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5cnn(C)c5)[nH]c4C)ccc3[nH]2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3665975
Phase Preclinical
Structure Type MOL
InChI Key SOASGAGUGIEPTL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
2.89
ALogP
7
HBA
3
HBD
130.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N8O2
MW 416.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL3638350
 IC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.4 nM 9.4 Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can dete... -

Data from ChEMBL 36 via Core Engine