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Compound Detail

CHEMBL4078680

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CCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078680
Phase Preclinical
Structure Type MOL
InChI Key OVFGHVHGCRRVCI-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
5.61
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28F3N3O
MW 419.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.02

Activity Summary

IC50 5 meas. best 6.1
EC50 1 meas. best 6.4
Kd 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DCN1-like protein 1
CHEMBL4105838
 EC50 6.4 6.4 400.0 1
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12
CHEMBL4523603
 IC50 6.1 6.0325 800.0 4
DCN1-like protein 1
CHEMBL4105838
 IC50 6.09 6.09 820.0 1
DCN1-like protein 1
CHEMBL4105838
 Kd 6.07 6.07 860.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 318.0 mL.min-1.kg-1 Mus musculus
T1/2 0.17 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DCN1-like protein 1 EC50 = 400.0 nM 6.4 Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in tr... 29547696
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 IC50 = 800.0 nM 6.1 TR-Fret Assay: The TR-FRET assay is illustrated in FIG. 3A and FIG. 3B. The TR-F... -
DCN1-like protein 1 IC50 = 820.0 nM 6.09 Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of pr... 29547696
DCN1-like protein 1 Kd = 860.0 nM 6.07 Binding affinity biotinylated human GST-tagged DCN1 by ITC method 29547696
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 IC50 = 980.0 nM 6.01 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 = 980.0 nM 6.01 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 = 980.0 nM 6.01 TR-Fret Assay: The TR-FRET assay is illustrated in FIG. 3A and FIG. 3B. The TR-F... -

Literature References

PubMed DOI Target Context # Activities
29547696 10.1021/acs.jmedchem.7b01277 DCN1-like protein 1 3
29547693 10.1021/acs.jmedchem.7b01282 Liver 2
29547696 10.1021/acs.jmedchem.7b01277 No relevant target 2
29547696 10.1021/acs.jmedchem.7b01277 BJ 1
29547696 10.1021/acs.jmedchem.7b01277 HCC95 1

Data from ChEMBL 36 via Core Engine