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Compound Detail

CHEMBL310943

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N#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CCC(NCc3cncn3C2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310943
Phase Preclinical
Structure Type MOL
InChI Key UEBNHTSMTQUOQB-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.39
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N5O2
MW 475.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.12

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.0 7.62 10.0 2
Protein farnesyltransferase
CHEMBL2095197
 IC50 7.47 7.055 34.0 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 5.8 5.52 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 10.0 nM 8.0 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Protein farnesyltransferase IC50 = 34.0 nM 7.47 Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer ... 12036349
Protein farnesyltransferase IC50 = 58.0 nM 7.24 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Protein farnesyltransferase IC50 = 230.0 nM 6.64 Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... 12036349
Geranylgeranyl transferase type I IC50 = 1600.0 nM 5.8 Inhibitory activity against geranylgeranyl transferase 12036349
Geranylgeranyl transferase type I IC50 = 5800.0 nM 5.24 Inhibitory activity against geranylgeranyl transferase 12036349

Literature References

PubMed DOI Target Context # Activities
12036349 10.1021/jm010531d Protein farnesyltransferase 4
12036349 10.1021/jm010531d Geranylgeranyl transferase type I 2
12036349 10.1021/jm010531d Voltage-gated inwardly rectifying potassium channel KCNH2 2

Data from ChEMBL 36 via Core Engine