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Compound Detail

CHEMBL41485

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N#Cc1ccc(-c2ccc(OCC(COc3ccccc3)N(O)C=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41485
Phase Preclinical
Structure Type MOL
InChI Key VRDVYZAEYHXMTJ-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.90
ALogP
5
HBA
1
HBD
82.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O4
MW 388.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.63

Activity Summary

IC50 2 meas.

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr Rattus norvegicus
T1/2 1.0 hr Macaca fascicularis

Literature References

PubMed DOI Target Context # Activities
11412979 10.1016/s0960-894x(01)00031-2 ADMET 2
11412979 10.1016/s0960-894x(01)00031-2 72 kDa type IV collagenase 1
11412979 10.1016/s0960-894x(01)00031-2 Stromelysin-1 1
11412979 10.1016/s0960-894x(01)00031-2 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine