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Compound Detail

CHEMBL214610

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Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214610
Phase Preclinical
Structure Type MOL
InChI Key YHWHZGNJXZQUQM-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
3.23
ALogP
8
HBA
0
HBD
100.0
PSA (Ų)
0.33
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 C26H29N7O2S
MW 503.63
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase (PFT)
CHEMBL2111381
 IC50 9.22 9.22 0.6 1
Protein farnesyltransferase
CHEMBL2095197
 IC50 7.81 7.81 15.5 1
Protein farnesyltransferase
CHEMBL2094108
 IC50 7.29 7.29 51.0 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.11 6.11 780.0 1
Protein farnesyltransferase
CHEMBL2096912
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 864.73 ng.hr.mL-1 Rattus norvegicus
Cmax 1050.0 nM Rattus norvegicus
T1/2 0.1333 hr Mus musculus
T1/2 0.3333 hr Rattus norvegicus
T1/2 0.5433 hr Rattus norvegicus
Tmax 0.6667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase (PFT) IC50 = 0.6 nM 9.22 Inhibition of Plasmodium falciparum PFT 16970397
Protein farnesyltransferase IC50 = 15.5 nM 7.81 Inhibition of rat PFT 16970397
Protein farnesyltransferase IC50 = 51.0 nM 7.29 Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP int... 20822181
Geranylgeranyl transferase type I IC50 = 780.0 nM 6.11 Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H... 20822181
Protein farnesyltransferase IC50 = 1000.0 nM 6.0 Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells 20822181

Literature References

PubMed DOI Target Context # Activities
16970397 10.1021/jm060081v Protein farnesyltransferase (PFT) 4
16970397 10.1021/jm060081v Rattus norvegicus 3
16970397 10.1021/jm060081v Plasmodium falciparum 2
16970397 10.1021/jm060081v Mus musculus 2
18686940 10.1021/jm800113p Unchecked 2
18686940 10.1021/jm800113p Plasmodium falciparum 2
20822181 10.1021/jm1001748 Protein farnesyltransferase 2
16970397 10.1021/jm060081v Protein farnesyltransferase 1
16970397 10.1021/jm060081v Caco-2 1
16970397 10.1021/jm060081v Liver microsomes 1
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