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Compound Detail

CHEMBL400346

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CC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400346
Phase Preclinical
Structure Type MOL
InChI Key PSPSPXCEGQBCDY-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
2.11
ALogP
4
HBA
5
HBD
151.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N4O4P
MW 456.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 6.6
Ki 1 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 IC50 6.6 6.6 251.2 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 5.69 5.69 2041.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase IC50 = 251.19 nM 6.6 Inhibition of MMP1 17275314
Matrix metalloproteinase-14 Ki = 2041.74 nM 5.69 Inhibition of MMP14 17275314

Literature References

PubMed DOI Target Context # Activities
17275314 10.1016/j.bmc.2007.01.011 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine