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Compound Detail

CHEMBL5575976

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Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575976
Phase Preclinical
Structure Type MOL
InChI Key LPQXZOJIUVOCAL-NRFANRHFSA-N
11
Targets
13
Activities
1
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
2.85
ALogP
5
HBA
3
HBD
105.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C22H16F5N5O3
MW 493.39
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

IC50 13 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 7
CHEMBL5724789
 IC50 8.22 8.22 6.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 7
CHEMBL5724594
 IC50 8.1 8.1 8.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 7
CHEMBL5724593
 IC50 7.57 7.57 27.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 12
CHEMBL6066065
 IC50 7.52 7.52 30.0 1
Disintegrin and metalloproteinase domain-containing protein 8
CHEMBL5665
 IC50 5.65 5.65 2250.0 1
Macrophage metalloelastase
CHEMBL4393
 IC50 5.27 5.27 5376.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.24 5.24 5772.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 5.17 5.17 6726.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 5.0 5.0 9924.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 4.48 4.48 32802.0 1
Matrix metalloproteinase-15
CHEMBL2963
 IC50 4.11 4.11 78474.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.33 mL.min-1.kg-1 Mus musculus
CL 9.167 mL.min-1.kg-1 Rattus norvegicus
CL 0.3333 mL.min-1.kg-1 Canis lupus familiaris
F 100.0 % Mus musculus
F 96.0 % Rattus norvegicus
F 77.0 % Canis lupus familiaris
Fu 0.11 - Mus musculus
Fu 0.05 - Rattus norvegicus
Fu 0.05 - Canis lupus familiaris
Fu 0.15 - Homo sapiens
T1/2 2.1 hr Mus musculus
T1/2 2.5 hr Mus musculus
T1/2 3.6 hr Rattus norvegicus
T1/2 3.7 hr Rattus norvegicus
T1/2 22.0 hr Canis lupus familiaris
T1/2 25.0 hr Canis lupus familiaris
Tmax 1.0 hr Mus musculus
Tmax 2.0 hr Rattus norvegicus
Tmax 5.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 7 IC50 = 6.0 nM 8.22 Biochemical enzymatic FRET assay (hADAMTS7) ( FRET substrate, HiLyteFluor-488 DE... -
A disintegrin and metalloproteinase with thrombospondin motifs 7 IC50 = 8.0 nM 8.1 Inhibition of recombinant mouse ADAMTS7 using HiLyteFluor-488 DELSSMVLELRGLRT-K(... 38348661
A disintegrin and metalloproteinase with thrombospondin motifs 7 IC50 = 8.0 nM 8.1 Biochemical enzymatic FRET assay (mouse ADAMTS7) ( FRET substrate, HiLyteFluor-4... -
A disintegrin and metalloproteinase with thrombospondin motifs 7 IC50 = 27.0 nM 7.57 Inhibition of recombinant rat ADAMTS7 using HiLyteFluor-488 DELSSMVLELRGLRT-K(QX... 38348661
A disintegrin and metalloproteinase with thrombospondin motifs 7 IC50 = 27.0 nM 7.57 Biochemical enzymatic FRET assay (rat ADAMTS7) ( FRET substrate, HiLyteFluor-488... -
A disintegrin and metalloproteinase with thrombospondin motifs 12 IC50 = 30.0 nM 7.52 Biochemical enzymatic FRET assay (hADAMTS12) ( FRET substrate, HiLyteFluor-488 D... -
Disintegrin and metalloproteinase domain-containing protein 8 IC50 = 2250.0 nM 5.65 IC50 of hADAM8 at 1.0 µM in the Bayer in-house protease panel -
Macrophage metalloelastase IC50 = 5376.0 nM 5.27 IC50 of hMMP12 at 1.0 µM in the Bayer in-house protease panel -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 5772.0 nM 5.24 IC50 of hADAM17 at 1.0 µM in the Bayer in-house protease panel -
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 6726.0 nM 5.17 IC50 of hADAMTS4 at 1.0 µM in the Bayer in-house protease panel -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 9924.0 nM 5.0 IC50 of hADAMTS5 at 1.0 µM in the Bayer in-house protease panel -
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 32802.0 nM 4.48 IC50 of hADAM10 at 1.0 µM in the Bayer in-house protease panel -
Matrix metalloproteinase-15 IC50 = 78474.0 nM 4.11 IC50 of hMMP15 at 1.0 µM in the Bayer in-house protease panel -

Literature References

PubMed DOI Target Context # Activities
38348661 10.1021/acs.jmedchem.3c02036 ADMET 34
38348661 10.1021/acs.jmedchem.3c02036 Unchecked 10
38348661 10.1021/acs.jmedchem.3c02036 Cytochrome P450 3A4 3
38348661 10.1021/acs.jmedchem.3c02036 No relevant target 3
- 10.6019/CHEMBL5723583 A disintegrin and metalloproteinase with thrombospondin motifs 7 3
- 10.6019/CHEMBL5723583 D(2) dopamine receptor 2
- 10.6019/CHEMBL5723583 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL5723583 Glutamate NMDA receptor 2
38348661 10.1021/acs.jmedchem.3c02036 Cytochrome P450 2C8 2
38348661 10.1021/acs.jmedchem.3c02036 A disintegrin and metalloproteinase with thrombospondin motifs 7 2
38348661 10.1021/acs.jmedchem.3c02036 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.6019/CHEMBL5723583 P2X receptor 1
38348661 10.1021/acs.jmedchem.3c02036 Voltage-dependent L-type calcium channel subunit alpha-1C 1
38348661 10.1021/acs.jmedchem.3c02036 Cytochrome P450 2D6 1
- 10.6019/CHEMBL5723583 A disintegrin and metalloproteinase with thrombospondin motifs 12 1
- 10.6019/CHEMBL5723583 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
- 10.6019/CHEMBL5723583 A disintegrin and metalloproteinase with thrombospondin motifs 5 1
- 10.6019/CHEMBL5723583 Disintegrin and metalloproteinase domain-containing protein 8 1
- 10.6019/CHEMBL5723583 Disintegrin and metalloproteinase domain-containing protein 17 1
- 10.6019/CHEMBL5723583 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine