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Compound Detail

CHEMBL312034

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N#Cc1ccc2cc1Oc1cccc(c1)C(c1cccc(Cl)c1)N1CCC(NCc3cncn3C2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312034
Phase Preclinical
Structure Type MOL
InChI Key MVPXMHNFAQUXRM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

510.0
MW (Da)
5.04
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24ClN5O2
MW 510.00
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.02

Activity Summary

IC50 6 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.6 8.1 2.5 2
Protein farnesyltransferase
CHEMBL2095197
 IC50 6.7 6.69 200.0 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.09 5.625 820.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 2.5 nM 8.6 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Protein farnesyltransferase IC50 = 25.0 nM 7.6 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Protein farnesyltransferase IC50 = 200.0 nM 6.7 Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... 12036349
Protein farnesyltransferase IC50 = 210.0 nM 6.68 Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer ... 12036349
Geranylgeranyl transferase type I IC50 = 820.0 nM 6.09 Inhibitory activity against geranylgeranyl transferase 12036349
Geranylgeranyl transferase type I IC50 = 7000.0 nM 5.16 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