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Compound Detail

CHEMBL4088383

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CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088383
Phase Preclinical
Structure Type MOL
InChI Key VAUVOKSOLZDEJH-DEOSSOPVSA-N
1
Targets
3
Activities
1
Assay Types
3
PK Parameters
19
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
4.37
ALogP
6
HBA
3
HBD
117.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31FN4O4S
MW 538.65
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 8.36 8.22 4.4 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1167 hr Homo sapiens
T1/2 0.06667 hr Rattus norvegicus
T1/2 0.3667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 4.4 nM 8.36 Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells u... 30249495
Collagenase 3 IC50 = 6.3 nM 8.2 Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... 28653849
Collagenase 3 IC50 = 7.9 nM 8.1 Inhibition of MMP13 (unknown origin)-mediated type-2 collagen cleavage assessed ... 28653849

Literature References

PubMed DOI Target Context # Activities
30249495 10.1016/j.bmc.2018.08.020 ADMET 3
30249495 10.1016/j.bmc.2018.08.020 Unchecked 3
28653849 10.1021/acs.jmedchem.7b00514 Collagenase 3 3
28653849 10.1021/acs.jmedchem.7b00514 Unchecked 3
30249495 10.1016/j.bmc.2018.08.020 Collagenase 3 2
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase-9 1
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase-14 1
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase (1 and 13) 1
28653849 10.1021/acs.jmedchem.7b00514 MMP-2/MMP-13 1
28653849 10.1021/acs.jmedchem.7b00514 Neutrophil collagenase 1
28653849 10.1021/acs.jmedchem.7b00514 72 kDa type IV collagenase 1
30249495 10.1016/j.bmc.2018.08.020 Interstitial collagenase 1
30249495 10.1016/j.bmc.2018.08.020 72 kDa type IV collagenase 1
30249495 10.1016/j.bmc.2018.08.020 Neutrophil collagenase 1
30249495 10.1016/j.bmc.2018.08.020 Matrix metalloproteinase-9 1
30249495 10.1016/j.bmc.2018.08.020 Matrix metalloproteinase-14 1
30249495 10.1016/j.bmc.2018.08.020 Matrix metalloproteinase (1 and 13) 1
30249495 10.1016/j.bmc.2018.08.020 MMP-2/MMP-13 1
28653849 10.1021/acs.jmedchem.7b00514 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine