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Compound Detail

CHEMBL365463

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CS(=O)(=O)N1CCC([C@@H]2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365463
Phase Preclinical
Structure Type MOL
InChI Key RWNAKQQQDZHREQ-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
5.55
ALogP
3
HBA
0
HBD
50.3
PSA (Ų)
0.50
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19Br2ClN2O2S
MW 546.71
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.48 8.48 3.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 45400.0 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 3.3 nM 8.48 Inhibition of [3H]FPP incorporation into H-ras CVLS by Farnesyltransferase 15501065

Literature References

PubMed DOI Target Context # Activities
15501065 10.1016/j.bmcl.2004.09.020 Protein farnesyltransferase 1
15501065 10.1016/j.bmcl.2004.09.020 NON-PROTEIN TARGET 1
15501065 10.1016/j.bmcl.2004.09.020 ADMET 1

Data from ChEMBL 36 via Core Engine