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Compound Detail

CHEMBL526466

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N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526466
Phase Preclinical
Structure Type MOL
InChI Key DFXJFEAHWLUMQK-DHIUTWEWSA-N
6
Targets
10
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.29
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.60
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 C25H23N5O2
MW 425.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.52

Activity Summary

IC50 8 meas. best 9.82
EC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.82 9.82 0.1 1
Protein farnesyltransferase
CHEMBL2095197
 IC50 9.66 9.66 0.2 1
Protein farnesyltransferase
CHEMBL2094108
 EC50 8.52 8.52 3.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.1 7.1 80.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.18 5.08 6600.0 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 4.75 4.75 18000.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.1 mL.min-1.kg-1 Canis lupus familiaris
T1/2 1.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.15 nM 9.82 Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM 12036349
Protein farnesyltransferase IC50 = 0.22 nM 9.66 Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... 12036349
Protein farnesyltransferase EC50 = 3.0 nM 8.52 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay 12036349
Protein farnesyltransferase EC50 = 3.0 nM 8.52 Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence ... 12036349
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 80.0 nM 7.1 Inhibition of human ERG channel 19534531
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 80.0 nM 7.1 Inhibition of human ERG channel 19534531
Cytochrome P450 3A4 IC50 = 6600.0 nM 5.18 Inhibition of human Cytochrome P450 3A4 by macrocycles 12036349
Cytochrome P450 3A4 IC50 = 10400.0 nM 4.98 Inhibition of dog Cytochrome P450 3A by macrocycles 12036349
Geranylgeranyl transferase type I IC50 = 18000.0 nM 4.75 Inhibitory activity against geranylgeranyl transferase 12036349
Unchecked IC50 = 18000.0 nM 4.75 Inhibition of GGTase 21381769

Literature References

PubMed DOI Target Context # Activities
12036349 10.1021/jm010531d Protein farnesyltransferase 5
12036349 10.1021/jm010531d Canis familiaris 3
12036349 10.1021/jm010531d Cytochrome P450 3A4 2
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 2
21381769 10.1021/jm1012374 Unchecked 2
12036349 10.1021/jm010531d Geranylgeranyl transferase type I 1
12036349 10.1021/jm010531d Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine