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Compound Detail

CHEMBL1258350

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Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258350
Phase Preclinical
Structure Type MOL
InChI Key BXNRVJLIEMQDOL-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
4.10
ALogP
7
HBA
0
HBD
95.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31FN6O2S
MW 510.64
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.59

Activity Summary

IC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2096912
 IC50 7.05 7.05 88.7 1
Protein farnesyltransferase
CHEMBL2094108
 IC50 6.6 6.6 250.0 1
Unchecked
CHEMBL612545
 IC50 6.6 6.44 250.0 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.28 6.28 520.0 1
Geranylgeranyl transferase type 1
CHEMBL3301421
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 88.7 nM 7.05 Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells 20822181
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP int... 20822181
Unchecked IC50 = 250.0 nM 6.6 Inhibition of farnesyltransferase in human Burkitts lymphoma cell 34236862
Geranylgeranyl transferase type I IC50 = 520.0 nM 6.28 Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H... 20822181
Unchecked IC50 = 520.0 nM 6.28 Inhibition of GGTase-1 in human Burkitts lymphoma cell 34236862
Geranylgeranyl transferase type 1 IC50 = 2700.0 nM 5.57 Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells 20822181

Literature References

PubMed DOI Target Context # Activities
20822181 10.1021/jm1001748 Protein farnesyltransferase 2
34236862 10.1021/acs.jmedchem.1c00410 Unchecked 2
20822181 10.1021/jm1001748 Geranylgeranyl transferase type I 1
20822181 10.1021/jm1001748 Unchecked 1
20822181 10.1021/jm1001748 Geranylgeranyl transferase type 1 1

Data from ChEMBL 36 via Core Engine