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Compound Detail

CHEMBL432991

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C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432991
Phase Preclinical
Structure Type MOL
InChI Key PJKWYBIJVPNFJI-FBLLAGFSSA-N
4
Targets
8
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.44
ALogP
4
HBA
4
HBD
111.3
PSA (Ų)
0.13
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O4
MW 475.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.13

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 IC50 8.96 8.96 1.1 2
72 kDa type IV collagenase
CHEMBL333
 IC50 8.96 8.96 1.1 2
Matrilysin
CHEMBL4073
 IC50 8.66 8.66 2.2 2
Stromelysin-1
CHEMBL283
 IC50 8.64 8.64 2.3 2

Pharmacokinetic Data

Parameter Value Units Species
F 7.0 % Rattus norvegicus
F 12.0 % Primates
F 7.0 % Rattus norvegicus
F 12.0 % Macaca mulatta
T1/2 1.45 hr Rattus norvegicus
T1/2 20.0 hr Primates
T1/2 1.45 hr Rattus norvegicus
T1/2 20.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase IC50 = 1.1 nM 8.96 In vitro inhibitory activity against matrix metalloprotease 1 isolated from the ... 9873712
72 kDa type IV collagenase IC50 = 1.1 nM 8.96 In vitro inhibitory activity against matrix metalloprotease 2 isolated from huma... 9873712
Interstitial collagenase IC50 = 1.1 nM 8.96 Inhibition of PMA-induced human skin fibroblast derived MMP1 by fluorometric ass... 32686940
72 kDa type IV collagenase IC50 = 1.1 nM 8.96 Inhibition of TNF-induced MMP2 isolated from human HT-1080 cell medium by fluoro... 32686940
Matrilysin IC50 = 2.2 nM 8.66 In vitro inhibitory activity against human recombinant matrix metalloprotease 7 9873712
Matrilysin IC50 = 2.2 nM 8.66 Inhibition of human MMP7 by fluorometric assay 32686940
Stromelysin-1 IC50 = 2.3 nM 8.64 In vitro inhibitory activity against human recombinant matrix metalloprotease 3 9873712
Stromelysin-1 IC50 = 2.3 nM 8.64 Inhibition of human MMP3 by fluorometric assay 32686940

Literature References

PubMed DOI Target Context # Activities
9873712 10.1016/s0960-894x(98)00597-6 ADMET 4
32686940 10.1021/acs.jmedchem.0c00530 ADMET 4
9873712 10.1016/s0960-894x(98)00597-6 Interstitial collagenase 1
9873712 10.1016/s0960-894x(98)00597-6 72 kDa type IV collagenase 1
9873712 10.1016/s0960-894x(98)00597-6 Stromelysin-1 1
9873712 10.1016/s0960-894x(98)00597-6 Matrilysin 1
32686940 10.1021/acs.jmedchem.0c00530 Interstitial collagenase 1
32686940 10.1021/acs.jmedchem.0c00530 72 kDa type IV collagenase 1
32686940 10.1021/acs.jmedchem.0c00530 Stromelysin-1 1
32686940 10.1021/acs.jmedchem.0c00530 Matrilysin 1

Data from ChEMBL 36 via Core Engine