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Compound Detail

CHEMBL4874034

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C[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874034
Phase Preclinical
Structure Type MOL
InChI Key RKYYWBHSYPIJKC-BYVOGVQKSA-N
7
Targets
10
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.02
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F2N4O3
MW 420.46
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.92 7.92 12.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 7.75 7.75 18.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.72 6.72 192.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.42 6.42 378.0 1
Collagenase 3
CHEMBL280
 IC50 5.98 5.98 1040.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.82 5.465 1500.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 30.83 mL.min-1.kg-1 Homo sapiens
CL 60.33 mL.min-1.kg-1 Rattus norvegicus
CL 32.5 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of rat recombinant ADAMTS-5 assessed as cleavage of fluorescent subst... 33719441
Unchecked IC50 = 5.0 nM 8.3 In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 12.0 nM 7.92 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 12.0 nM 7.92 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 18.0 nM 7.75 Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl... 33719441
72 kDa type IV collagenase IC50 = 192.0 nM 6.72 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -
Matrix metalloproteinase-14 IC50 = 378.0 nM 6.42 In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... -
Collagenase 3 IC50 = 1040.0 nM 5.98 In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... -
Cytochrome P450 3A4 IC50 = 1500.0 nM 5.82 Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate 33719441
Cytochrome P450 3A4 IC50 = 7800.0 nM 5.11 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate 33719441

Literature References

PubMed DOI Target Context # Activities
33719441 10.1021/acs.jmedchem.0c02008 ADMET 6
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 3A4 4
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 5 2
33719441 10.1021/acs.jmedchem.0c02008 Unchecked 2
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 1A2 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 2C19 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 2C9 1
33719441 10.1021/acs.jmedchem.0c02008 Cytochrome P450 2D6 1
33719441 10.1021/acs.jmedchem.0c02008 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine