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Compound Detail

CHEMBL45483

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CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45483
Phase Preclinical
Structure Type MOL
InChI Key QYZPDCGWIJYZMN-ZBFHGGJFSA-N
7
Targets
10
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
1.03
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H29N3O5
MW 379.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.03

Activity Summary

IC50 8 meas. best 9.0
Ki 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 Ki 9.15 9.15 0.7 1
Collagenase 3
CHEMBL280
 IC50 9.0 9.0 1.0 1
Interstitial collagenase
CHEMBL332
 IC50 8.72 8.3133 1.9 3
Interstitial collagenase
CHEMBL332
 Ki 8.22 8.22 6.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.22 8.22 6.0 1
Stromelysin-1
CHEMBL283
 IC50 7.52 7.52 30.0 1
Matrilysin
CHEMBL4073
 IC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 6.43 6.43 368.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.15 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase Ki = 0.7 nM 9.15 Inhibition of matrix metalloprotease-8 11585439
Collagenase 3 IC50 = 1.0 nM 9.0 Inhibition of APMA-activated recombinant human collagenase 3 preincubated with p... -
Interstitial collagenase IC50 = 1.9 nM 8.72 Inhibition of Matrix Metallo Proteinase-1 (MMP-1) -
Interstitial collagenase IC50 = 3.0 nM 8.52 Inhibition of trypsin-activated recombinant human collagenase 1 preincubated wit... -
72 kDa type IV collagenase IC50 = 6.0 nM 8.22 Inhibition of human matrix metalloprotease-2 (MMP-2) 12877590
Interstitial collagenase Ki = 6.0 nM 8.22 Evaluated for inhibitory activity against Human fibroblast collagenase (HFC) -
Interstitial collagenase IC50 = 20.0 nM 7.7 Inhibition of human Matrix metalloprotease-1 (MMP-1) 12877590
Stromelysin-1 IC50 = 30.0 nM 7.52 Inhibition of human matrix metalloprotease-3 (MMP-3) 12877590
Matrilysin IC50 = 30.0 nM 7.52 Inhibition of human matrix metalloprotease-7 (MMP-7) 12877590
Unchecked IC50 = 368.0 nM 6.43 Inhibition of aggrecanase 11585439

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00031-N Rattus norvegicus 2
- 10.1016/0960-894X(95)00031-N Interstitial collagenase 1
- 10.1016/0960-894X(96)00303-4 Interstitial collagenase 1
11585439 10.1021/jm015533c Unchecked 1
11585439 10.1021/jm015533c Neutrophil collagenase 1
11585439 10.1021/jm015533c Interstitial collagenase 1
11585439 10.1021/jm015533c 72 kDa type IV collagenase 1
11585439 10.1021/jm015533c Matrix metalloproteinase-9 1
12877590 10.1021/jm0308038 Interstitial collagenase 1
12877590 10.1021/jm0308038 72 kDa type IV collagenase 1
12877590 10.1021/jm0308038 Stromelysin-1 1
12877590 10.1021/jm0308038 Matrilysin 1
- 10.1016/S0960-894X(97)00182-0 Interstitial collagenase 1
- 10.1016/S0960-894X(97)00182-0 72 kDa type IV collagenase 1
- 10.1016/S0960-894X(97)00182-0 Stromelysin-1 1
- 10.1016/S0960-894X(97)00182-0 Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine