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Compound Detail

CHEMBL38299

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C=Cc1ccc(-c2ccc(OCC(CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38299
Phase Preclinical
Structure Type MOL
InChI Key XCGVYWMKRYFDJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.26
ALogP
5
HBA
1
HBD
90.4
PSA (Ų)
0.28
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 C24H27N3O5
MW 437.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 61.0 nM 7.21 In vitro inhibition of human Matrix metalloprotease-2. 11412980

Literature References

PubMed DOI Target Context # Activities
11412980 10.1016/s0960-894x(01)00032-4 Interstitial collagenase 1
11412980 10.1016/s0960-894x(01)00032-4 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine