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Compound Detail

CHEMBL53821

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N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53821
Phase Preclinical
Structure Type MOL
InChI Key USPFJPDEADLGIG-QHCPKHFHSA-N
5
Targets
9
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.96
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H21N5O2
MW 435.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.13

Activity Summary

IC50 7 meas. best 8.46
EC50 2 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.46 8.46 3.5 2
Protein farnesyltransferase
CHEMBL2095197
 IC50 8.42 8.42 3.8 1
Protein farnesyltransferase
CHEMBL2094108
 EC50 7.32 7.105 48.0 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.19 6.19 650.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.3 5.2 5000.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.98 4.98 10500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.1 mL.min-1.kg-1 Canis lupus familiaris
CL 1.1 mL.min-1.kg-1 Canis lupus familiaris
F 68.0 % Canis lupus familiaris
T1/2 3.5 hr -
T1/2 3.6 hr Canis lupus familiaris
Vd 0.3 kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 3.5 nM 8.46 In vitro inhibitory activity to reduce the human farnesyltransferase catalyzed i... 11459639
Protein farnesyltransferase IC50 = 3.5 nM 8.46 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Protein farnesyltransferase IC50 = 3.8 nM 8.42 Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... 12036349
Protein farnesyltransferase EC50 = 48.0 nM 7.32 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay 12036349
Protein farnesyltransferase EC50 = 130.0 nM 6.89 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence ... 12036349
Geranylgeranyl transferase type I IC50 = 650.0 nM 6.19 Inhibitory activity against geranylgeranyl transferase 12036349
Cytochrome P450 3A4 IC50 = 5000.0 nM 5.3 Inhibition of dog Cytochrome P450 3A by macrocycles 12036349
Cytochrome P450 3A4 IC50 = 8000.0 nM 5.1 Inhibition of human Cytochrome P450 3A4 by macrocycles 12036349
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10499.99 nM 4.98 Inhibition of human ERG channel 19534531

Literature References

PubMed DOI Target Context # Activities
12036349 10.1021/jm010531d Protein farnesyltransferase 4
12036349 10.1021/jm010531d Canis familiaris 4
11459639 10.1016/s0960-894x(01)00340-7 Canis familiaris 2
12036349 10.1021/jm010531d Cytochrome P450 3A4 2
11459639 10.1016/s0960-894x(01)00340-7 Protein farnesyltransferase 1
11459639 10.1016/s0960-894x(01)00340-7 ADMET 1
12036349 10.1021/jm010531d Geranylgeranyl transferase type I 1
12036349 10.1021/jm010531d Voltage-gated inwardly rectifying potassium channel KCNH2 1
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine