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Compound Detail

CHEMBL4099097

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CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099097
Phase Preclinical
Structure Type MOL
InChI Key KMESDCFVSCNOKG-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
6.39
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.53
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 C25H32F3N3O
MW 447.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.87

Activity Summary

IC50 5 meas. best 7.3
EC50 2 meas. best 7.1
Kd 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DCN1-like protein 1
CHEMBL4105838
 IC50 7.3 7.255 50.0 2
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12
CHEMBL4523603
 IC50 7.28 7.2033 53.0 3
DCN1-like protein 1
CHEMBL4105838
 EC50 7.1 7.1 79.0 1
DCN1-like protein 1
CHEMBL4105838
 Kd 6.85 6.85 140.0 1
NEDD8-conjugating enzyme Ubc12
CHEMBL4295787
 Kd 6.0 6.0 1000.0 1
HCC95
CHEMBL4296387
 EC50 4.33 4.33 47000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 165.0 mL.min-1.kg-1 Mus musculus
CL 700.0 mL.min-1.kg-1 Mus musculus
T1/2 0.327 hr Mus musculus
T1/2 0.14 hr Mus musculus
Vd 87.3 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DCN1-like protein 1 IC50 = 50.0 nM 7.3 Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in prot... 29547693
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 IC50 = 53.0 nM 7.28 TR-Fret Assay: The TR-FRET assay is illustrated in FIG. 3A and FIG. 3B. The TR-F... -
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 IC50 = 53.0 nM 7.28 TR-Fret Assay: The TR-FRET assay is illustrated in FIG. 3A and FIG. 3B. The TR-F... -
DCN1-like protein 1 IC50 = 62.0 nM 7.21 Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of pr... 29547696
DCN1-like protein 1 EC50 = 79.0 nM 7.1 Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in tr... 29547696
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 IC50 = 88.5 nM 7.05 TR-Fret Assay: The TR-FRET assay is illustrated in FIG. 3A and FIG. 3B. The TR-F... -
DCN1-like protein 1 Kd = 140.0 nM 6.85 Binding affinity biotinylated human GST-tagged DCN1 by ITC method 29547696
NEDD8-conjugating enzyme Ubc12 Kd = 1000.0 nM 6.0 Binding affinity to N-terminally acetylated human UBE2M 29547696
HCC95 EC50 = 47000.0 nM 4.33 Growth inhibition of human HCC95 cells 29547696

Literature References

PubMed DOI Target Context # Activities
29547696 10.1021/acs.jmedchem.7b01277 DCN1-like protein 1 11
29547693 10.1021/acs.jmedchem.7b01282 Mus musculus 4
29547693 10.1021/acs.jmedchem.7b01282 Liver 2
29547696 10.1021/acs.jmedchem.7b01277 No relevant target 2
29547696 10.1021/acs.jmedchem.7b01277 DCN1-like protein 3 2
29547693 10.1021/acs.jmedchem.7b01282 DCN1-like protein 1 1
29547693 10.1021/acs.jmedchem.7b01282 Plasma 1
29547696 10.1021/acs.jmedchem.7b01277 DCN1-like protein 2 1
29547696 10.1021/acs.jmedchem.7b01277 DCN1-like protein 4 1
29547696 10.1021/acs.jmedchem.7b01277 DCN1-like protein 5 1
29547696 10.1021/acs.jmedchem.7b01277 BJ 1
29547696 10.1021/acs.jmedchem.7b01277 HCC95 1
29547696 10.1021/acs.jmedchem.7b01277 NEDD8 activating enzyme 1
29547696 10.1021/acs.jmedchem.7b01277 Unchecked 1
29547696 10.1021/acs.jmedchem.7b01277 NEDD8-conjugating enzyme Ubc12 1

Data from ChEMBL 36 via Core Engine