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Compound Detail

CHEMBL325163

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O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325163
Phase Preclinical
Structure Type MOL
InChI Key RWKJBOMUESGCBO-REUBFRLUSA-N
11
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

705.7
MW (Da)
2.80
ALogP
8
HBA
5
HBD
175.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42F3N5O8
MW 705.73
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.51

Activity Summary

Ki 15 meas. best 8.55
IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3332
 Ki 8.55 8.55 2.8 3
Homo sapiens
CHEMBL372
 IC50 7.16 7.16 70.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.9 6.8 126.0 2
Collagenase 3
CHEMBL280
 Ki 6.18 6.18 653.0 2
Matrilysin
CHEMBL4073
 Ki 6.08 6.08 834.0 2
Matrix metalloproteinase-16
CHEMBL2200
 Ki 5.7 5.7 2000.0 1
Stromelysin-1
CHEMBL283
 Ki 5.7 5.7 2000.0 1
Matrix metalloproteinase-15
CHEMBL2963
 Ki 5.7 5.7 2000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 5.7 5.7 2000.0 1
Stromelysin-2
CHEMBL4270
 Ki 5.7 5.7 2000.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.8 nM 8.55 Inhibition of porcine TACE 14643312
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.8 nM 8.55 Inhibition of porcine TNF-alpha converting enzyme(pTACE). 11585440
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.8 nM 8.55 Inhibition of pig TACE 18790648
Homo sapiens IC50 = 70.0 nM 7.16 Inhibition of TNF-alpha release in LPS-stimulated human whole blood assay(WBA) 11585440
Neutrophil collagenase Ki = 126.0 nM 6.9 Inhibition of matrix metalloprotease-8 11585440
Neutrophil collagenase Ki = 200.0 nM 6.7 Inhibition of MMP8 18790648
Collagenase 3 Ki = 653.0 nM 6.18 Inhibition of matrix metalloprotease-13 11585440
Collagenase 3 Ki = 653.0 nM 6.18 Inhibition of MMP13 18790648
Matrilysin Ki = 834.0 nM 6.08 Inhibition of matrix metalloprotease-7 11585440
Matrilysin Ki = 834.0 nM 6.08 Inhibition of MMP7 18790648
Stromelysin-1 Ki = 2000.0 nM 5.7 Inhibition of matrix metalloprotease-3 11585440
Stromelysin-2 Ki = 2000.0 nM 5.7 Inhibition of matrix metalloprotease-10 11585440
Macrophage metalloelastase Ki = 2000.0 nM 5.7 Inhibition of matrix metalloprotease-12 11585440
Matrix metalloproteinase-14 Ki = 2000.0 nM 5.7 Inhibition of matrix metalloprotease-14 11585440
Matrix metalloproteinase-15 Ki = 2000.0 nM 5.7 Inhibition of matrix metalloprotease-15 11585440
Matrix metalloproteinase-16 Ki = 2000.0 nM 5.7 Inhibition of matrix metalloprotease-16 11585440

Literature References

PubMed DOI Target Context # Activities
18790648 10.1016/j.bmc.2008.08.058 Unchecked 6
11585440 10.1021/jm0155502 Homo sapiens 2
11585440 10.1021/jm0155502 Stromelysin-1 1
18790648 10.1016/j.bmc.2008.08.058 Interstitial collagenase 1
11585440 10.1021/jm0155502 Matrix metalloproteinase-16 1
11585440 10.1021/jm0155502 Matrix metalloproteinase-15 1
11585440 10.1021/jm0155502 Matrix metalloproteinase-14 1
11585440 10.1021/jm0155502 Collagenase 3 1
11585440 10.1021/jm0155502 Macrophage metalloelastase 1
11585440 10.1021/jm0155502 Stromelysin-2 1
11585440 10.1021/jm0155502 Neutrophil collagenase 1
11585440 10.1021/jm0155502 Matrilysin 1
14643312 10.1016/j.bmcl.2003.09.056 Disintegrin and metalloproteinase domain-containing protein 17 1
11585440 10.1021/jm0155502 Matrix metalloproteinase-9 1
11585440 10.1021/jm0155502 72 kDa type IV collagenase 1
11585440 10.1021/jm0155502 Interstitial collagenase 1
11585440 10.1021/jm0155502 Disintegrin and metalloproteinase domain-containing protein 17 1
14643312 10.1016/j.bmcl.2003.09.056 Matrix metalloproteinase-9 1
14643312 10.1016/j.bmcl.2003.09.056 72 kDa type IV collagenase 1
14643312 10.1016/j.bmcl.2003.09.056 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine