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Compound Detail

CHEMBL3665977

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Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccncn5)[nH]c4C)ccc3[nH]2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3665977
Phase Preclinical
Structure Type MOL
InChI Key OUBJMXUJPLZDRJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
2.94
ALogP
7
HBA
3
HBD
138.3
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 C21H18N8O2
MW 414.43
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL3638350
 IC50 9.22 9.22 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.6 nM 9.22 Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can dete... -

Data from ChEMBL 36 via Core Engine