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Compound Detail

CHEMBL42862

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CC(C)CC(COc1ccc(-c2ccc(C#N)cc2)cc1)N(O)C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42862
Phase Preclinical
Structure Type MOL
InChI Key YGUKHRAGYHDVCC-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.87
ALogP
4
HBA
1
HBD
73.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O3
MW 338.41
Aromatic Rings 2
Heavy Atoms 25
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