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Compound Detail

CHEMBL80702

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N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80702
Phase Preclinical
Structure Type MOL
InChI Key OBXLXUGOZZWQOW-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.00
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N5O2
MW 449.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 9.72
EC50 4 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.72 9.2 0.2 3
Protein farnesyltransferase
CHEMBL2095197
 IC50 9.49 9.425 0.3 2
Protein farnesyltransferase
CHEMBL2094108
 EC50 8.37 8.2425 4.3 4
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 8.26 7.86 5.5 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.22 5.72 600.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 3.9 mL.min-1.kg-1 Canis lupus familiaris
F 92.0 % Canis lupus familiaris
T1/2 2.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.19 nM 9.72 Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM 12036349
Protein farnesyltransferase IC50 = 0.32 nM 9.49 Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... 12036349
Protein farnesyltransferase IC50 = 0.44 nM 9.36 Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... 12036349
Protein farnesyltransferase IC50 = 1.1 nM 8.96 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Protein farnesyltransferase IC50 = 1.2 nM 8.92 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Protein farnesyltransferase EC50 = 4.3 nM 8.37 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay 12036349
Protein farnesyltransferase EC50 = 5.5 nM 8.26 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay 12036349
Geranylgeranyl transferase type I IC50 = 5.5 nM 8.26 Inhibitory activity against geranylgeranyl transferase 12036349
Protein farnesyltransferase EC50 = 6.0 nM 8.22 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence ... 12036349
Protein farnesyltransferase EC50 = 7.5 nM 8.12 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence ... 12036349
Geranylgeranyl transferase type I IC50 = 35.0 nM 7.46 Inhibitory activity against geranylgeranyl transferase 12036349
Cytochrome P450 3A4 IC50 = 600.0 nM 6.22 Inhibition of dog Cytochrome P450 3A by macrocycles 12036349
Cytochrome P450 3A4 IC50 = 6000.0 nM 5.22 Inhibition of human Cytochrome P450 3A4 by macrocycles 12036349

Literature References

PubMed DOI Target Context # Activities
12036349 10.1021/jm010531d Protein farnesyltransferase 9
12036349 10.1021/jm010531d Canis familiaris 4
12036349 10.1021/jm010531d Geranylgeranyl transferase type I 2
12036349 10.1021/jm010531d Voltage-gated inwardly rectifying potassium channel KCNH2 2
12036349 10.1021/jm010531d Cytochrome P450 3A4 2

Data from ChEMBL 36 via Core Engine