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Compound Detail

CHEMBL8494

L-696418
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CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8494
Name L-696418
Phase Preclinical
Structure Type MOL
InChI Key DLCYKLDSIUJNLE-COPCDDAFSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.22
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.41
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 C25H33N3O4
MW 439.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.21

Activity Summary

Ki 14 meas. best 6.7
IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 6.7 6.7 200.0 4
Stromelysin-1
CHEMBL283
 Ki 6.51 6.39 310.0 6
Stromelysin-1
CHEMBL283
 IC50 6.5 6.5 320.0 1
Interstitial collagenase
CHEMBL332
 Ki 6.12 6.1175 760.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 200.0 nM 6.7 Inhibition of MMP-2. -
72 kDa type IV collagenase Ki = 200.0 nM 6.7 Inhibition of matrix metalloprotease-2 (MMP-2) -
72 kDa type IV collagenase Ki = 200.0 nM 6.7 Inhibitory activity against human gelatinase-A (MMP-2) -
72 kDa type IV collagenase Ki = 200.0 nM 6.7 Inhibition of human gelatinase A (MMP-2) -
Stromelysin-1 Ki = 310.0 nM 6.51 Inhibition of human stromelysin-1 (Matrix metalloprotease-3) 9083493
Stromelysin-1 Ki = 310.0 nM 6.51 Inhibition of matrix metalloprotease-3 (MMP-3). -
Stromelysin-1 IC50 = 320.0 nM 6.5 Inhibitory activity against Matrix metalloprotease-3 -
Stromelysin-1 Ki = 470.0 nM 6.33 Inhibition of MMP-3. -
Stromelysin-1 Ki = 470.0 nM 6.33 Inhibitory activity against human stromelysin-3 (MMP-3) -
Stromelysin-1 Ki = 470.0 nM 6.33 Inhibition of human fibroblast stromelysin (MMP-3) -
Stromelysin-1 Ki = 467.74 nM 6.33 Inhibition of MMP3 17275314
Interstitial collagenase Ki = 760.0 nM 6.12 Inhibition of matrix metalloprotease -1. -
Interstitial collagenase Ki = 760.0 nM 6.12 Inhibitory activity against human collagenase (MMP-1) -
Interstitial collagenase Ki = 760.0 nM 6.12 Inhibition of human fibroblast collagenase (MMP-1) -
Interstitial collagenase Ki = 770.0 nM 6.11 Inhibition of matrix metalloprotease-1 (MMP-1) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00109-6 Mus musculus 2
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1
9083493 10.1021/jm960465t Stromelysin-1 1
- 10.1016/0960-894X(96)00028-5 Stromelysin-1 1
- 10.1016/0960-894X(95)00079-9 72 kDa type IV collagenase 1
- 10.1016/0960-894X(95)00079-9 Interstitial collagenase 1
- 10.1016/0960-894X(95)00079-9 Stromelysin-1 1
- 10.1016/0960-894X(95)00425-S 72 kDa type IV collagenase 1
- 10.1016/0960-894X(95)00425-S Interstitial collagenase 1
- 10.1016/0960-894X(95)00425-S Stromelysin-1 1
- 10.1016/0960-894X(96)00109-6 72 kDa type IV collagenase 1
- 10.1016/0960-894X(96)00109-6 Interstitial collagenase 1
- 10.1016/0960-894X(96)00109-6 Stromelysin-1 1
- 10.1016/0960-894X(96)00024-8 72 kDa type IV collagenase 1
- 10.1016/0960-894X(96)00024-8 Interstitial collagenase 1
- 10.1016/0960-894X(96)00024-8 Stromelysin-1 1
9083493 10.1021/jm960465t Mus musculus 1

Data from ChEMBL 36 via Core Engine