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Compound Detail

CHEMBL432079

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

Basic Information

ChEMBL ID CHEMBL432079
Phase Preclinical
Structure Type MOL
InChI Key GKHRDWHFKKUYAX-KSZLIROESA-N
6
Targets
11
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
1.82
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N3O4
MW 389.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.11

Activity Summary

IC50 11 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 9.7 7.67 0.2 2
72 kDa type IV collagenase
CHEMBL333
 IC50 8.74 8.74 1.8 2
Interstitial collagenase
CHEMBL332
 IC50 8.66 8.44 2.2 3
Neutrophil collagenase
CHEMBL4588
 IC50 8.52 8.52 3.0 1
Matrilysin
CHEMBL4073
 IC50 7.96 7.96 11.0 1
Stromelysin-1
CHEMBL283
 IC50 7.92 7.92 12.0 2

Pharmacokinetic Data

Parameter Value Units Species
F - % Rattus norvegicus
T1/2 0.35 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 0.2 nM 9.7 Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)... 10579851
72 kDa type IV collagenase IC50 = 1.8 nM 8.74 Inhibition of Matrix metalloprotease-2 (MMP-2) 9873367
72 kDa type IV collagenase IC50 = 1.8 nM 8.74 In vitro inhibitory activity against matrix metalloprotease 2 isolated from huma... 9873712
Interstitial collagenase IC50 = 2.2 nM 8.66 Inhibition of matrix metalloprotease-1 (MMP-1) 9873367
Interstitial collagenase IC50 = 2.2 nM 8.66 In vitro inhibitory activity against matrix metalloprotease 1 isolated from the ... 9873712
Neutrophil collagenase IC50 = 3.0 nM 8.52 Inhibition of MMP-8 (matrix metalloprotease-8) 10579851
Interstitial collagenase IC50 = 10.0 nM 8.0 Inhibitory activity against MMP-1 (Matrix metalloprotease-1) 10579851
Matrilysin IC50 = 11.0 nM 7.96 In vitro inhibitory activity against human recombinant matrix metalloprotease 7 9873712
Stromelysin-1 IC50 = 12.0 nM 7.92 Inhibition of Matrix metalloprotease-3 (MMP-3) 9873367
Stromelysin-1 IC50 = 12.0 nM 7.92 In vitro inhibitory activity against human recombinant matrix metalloprotease 3 9873712
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2300.0 nM 5.64 Inhibition of TNF(tumor necrosis factor) in human blood 10579851

Literature References

PubMed DOI Target Context # Activities
9873712 10.1016/s0960-894x(98)00597-6 ADMET 2
10579851 10.1021/jm990377j Disintegrin and metalloproteinase domain-containing protein 17 2
9873367 10.1016/s0960-894x(98)00255-8 Interstitial collagenase 1
9873367 10.1016/s0960-894x(98)00255-8 72 kDa type IV collagenase 1
9873367 10.1016/s0960-894x(98)00255-8 Stromelysin-1 1
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
10579851 10.1021/jm990377j Interstitial collagenase 1
10579851 10.1021/jm990377j Neutrophil collagenase 1

Data from ChEMBL 36 via Core Engine