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Compound Detail

CHEMBL5175770

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CN1C(=O)N(C[C@H](C(=O)NO)[C@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175770
Phase Preclinical
Structure Type MOL
InChI Key GFUITADOEPNRML-IRXDYDNUSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
1.99
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36N4O5
MW 436.55
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness -0.28

Activity Summary

Ki 11 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 Ki 8.52 8.52 3.0 1
Interstitial collagenase
CHEMBL332
 Ki 8.52 8.52 3.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 8.4 8.38 4.0 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.23 7.23 59.0 2
72 kDa type IV collagenase
CHEMBL333
 Ki 6.81 6.81 154.0 2
Stromelysin-1
CHEMBL283
 Ki 6.28 6.28 527.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase Ki = 3.0 nM 8.52 Inhibition of MMP-1 (unknown origin) 35969157
Collagenase 3 Ki = 3.0 nM 8.52 Inhibition of MMP-13 (unknown origin) 35969157
Interstitial collagenase Ki = 3.0 nM 8.52 Inhibition of human recombinant MMP-1 assessed as inhibition constant 34157437
Neutrophil collagenase Ki = 4.0 nM 8.4 Inhibition of MMP-8 (unknown origin) 35969157
Neutrophil collagenase Ki = 4.4 nM 8.36 Inhibition of MMP-8 (unknown origin) assessed as inhibition constant 34157437
Matrix metalloproteinase-9 Ki = 59.0 nM 7.23 Inhibition of MMP-9 (unknown origin) 35969157
Matrix metalloproteinase-9 Ki = 59.0 nM 7.23 Inhibition of MMP-9 (unknown origin) assessed as inhibition constant 34157437
72 kDa type IV collagenase Ki = 154.0 nM 6.81 Inhibition of MMP-2 (unknown origin) 35969157
72 kDa type IV collagenase Ki = 154.0 nM 6.81 Inhibition of MMP-2 (unknown origin) assessed as inhibition constant 34157437
Stromelysin-1 Ki = 527.0 nM 6.28 Inhibition of MMP-3 (unknown origin) 35969157
Stromelysin-1 Ki = 527.0 nM 6.28 Inhibition of MMP-3 (unknown origin) assessed as inhibition constant 34157437

Literature References

PubMed DOI Target Context # Activities
35969157 10.1021/acs.jmedchem.1c01855 Interstitial collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 72 kDa type IV collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Stromelysin-1 1
35969157 10.1021/acs.jmedchem.1c01855 Neutrophil collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-9 1
35969157 10.1021/acs.jmedchem.1c01855 Collagenase 3 1
34157437 10.1016/j.ejmech.2021.113623 72 kDa type IV collagenase 1
34157437 10.1016/j.ejmech.2021.113623 Matrix metalloproteinase-9 1
34157437 10.1016/j.ejmech.2021.113623 Stromelysin-1 1
34157437 10.1016/j.ejmech.2021.113623 Interstitial collagenase 1
34157437 10.1016/j.ejmech.2021.113623 Neutrophil collagenase 1

Data from ChEMBL 36 via Core Engine