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Compound Detail

CHEMBL428712

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Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428712
Phase Preclinical
Structure Type MOL
InChI Key SJOPIYABUQAMST-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
2.81
ALogP
8
HBA
0
HBD
100.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N7O2S
MW 501.62
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.77 8.77 1.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8000.84 ng.hr.mL-1 Mus musculus
AUC 5818.79 ng.hr.mL-1 Rattus norvegicus
Cmax 13500.0 nM Mus musculus
Cmax 5400.0 nM Rattus norvegicus
T1/2 0.08167 hr Mus musculus
T1/2 0.6667 hr Mus musculus
T1/2 0.1733 hr Rattus norvegicus
T1/2 1.033 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 1.7 nM 8.77 Inhibition of protein farnesyltransferase 17722901

Literature References

PubMed DOI Target Context # Activities
17606674 10.1128/aac.00246-07 Mus musculus 5
17606674 10.1128/aac.00246-07 Rattus norvegicus 4
17722901 10.1021/jm0703340 Unchecked 3
17722901 10.1021/jm0703340 Plasmodium falciparum 2
17606674 10.1128/aac.00246-07 Caco-2 2
17722901 10.1021/jm0703340 Protein farnesyltransferase 1
17606674 10.1128/aac.00246-07 ADMET 1
17606674 10.1128/aac.00246-07 Liver microsomes 1

Data from ChEMBL 36 via Core Engine