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Compound Detail

CHEMBL98044

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CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98044
Phase Preclinical
Structure Type MOL
InChI Key MVRHXCGLUWVMKH-CVEARBPZSA-N
5
Targets
14
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
1.21
ALogP
5
HBA
2
HBD
107.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H33N3O5S
MW 403.55
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 14 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 IC50 8.22 8.22 6.0 2
Stromelysin-1
CHEMBL283
 IC50 6.7 6.7 199.5 3
Neutrophil collagenase
CHEMBL4588
 IC50 6.7 6.7 199.5 3
Collagenase 3
CHEMBL280
 IC50 6.4 6.4 398.1 3
72 kDa type IV collagenase
CHEMBL333
 IC50 6.05 6.05 891.2 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 662.0 ng.hr.mL-1 Rattus norvegicus
Cmax 425.72 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase IC50 = 6.0 nM 8.22 Inhibition of HFC MMP-1 10522712
Interstitial collagenase IC50 = 6.0 nM 8.22 Inhibition of MMP1 18790648
Stromelysin-1 IC50 = 200.0 nM 6.7 Inhibition of Strom-1 MMP-3 10522712
Neutrophil collagenase IC50 = 200.0 nM 6.7 Inhibition of HNC MMP-8 10522712
Stromelysin-1 IC50 = 199.53 nM 6.7 Inhibition of MMP3 17275314
Neutrophil collagenase IC50 = 199.53 nM 6.7 Inhibition of MMP8 17275314
Neutrophil collagenase IC50 = 200.0 nM 6.7 Inhibition of MMP8 18790648
Stromelysin-1 IC50 = 200.0 nM 6.7 Inhibition of MMP3 18790648
Collagenase 3 IC50 = 400.0 nM 6.4 Inhibition of Coll-3 MMP-13 10522712
Collagenase 3 IC50 = 398.11 nM 6.4 Inhibition of MMP13 17275314
Collagenase 3 IC50 = 400.0 nM 6.4 Inhibition of MMP13 18790648
72 kDa type IV collagenase IC50 = 900.0 nM 6.05 Inhibition of Gel-A MMP-2 10522712
72 kDa type IV collagenase IC50 = 891.25 nM 6.05 Inhibition of MMP2 17275314
72 kDa type IV collagenase IC50 = 900.0 nM 6.05 Inhibition of MMP2 18790648

Literature References

PubMed DOI Target Context # Activities
10522712 10.1016/s0960-894x(99)00494-1 Rattus norvegicus 2
10522712 10.1016/s0960-894x(99)00494-1 Interstitial collagenase 1
10522712 10.1016/s0960-894x(99)00494-1 72 kDa type IV collagenase 1
10522712 10.1016/s0960-894x(99)00494-1 Stromelysin-1 1
10522712 10.1016/s0960-894x(99)00494-1 Neutrophil collagenase 1
10522712 10.1016/s0960-894x(99)00494-1 Collagenase 3 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1
17275314 10.1016/j.bmc.2007.01.011 Neutrophil collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Collagenase 3 1
18790648 10.1016/j.bmc.2008.08.058 Collagenase 3 1
18790648 10.1016/j.bmc.2008.08.058 Neutrophil collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Stromelysin-1 1
18790648 10.1016/j.bmc.2008.08.058 72 kDa type IV collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine