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Compound Detail

CHEMBL349051

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CSCC[C@H](NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349051
Phase Preclinical
Structure Type MOL
InChI Key PVPHNBNJQXLVQM-GTCGAKFVSA-N
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
5.16
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O3S
MW 446.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.21 9.21 0.6 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6660.0 ng.hr.mL-1 Rattus norvegicus
AUC 870.0 ng.hr.mL-1 Rattus norvegicus
AUC 10500.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2560.0 ng.hr.mL-1 Canis lupus familiaris
Cmax 718.81 nM Rattus norvegicus
Cmax 6337.19 nM Canis lupus familiaris
F 23.0 % Rattus norvegicus
F 24.5 % Canis lupus familiaris
T1/2 2.15 hr Rattus norvegicus
T1/2 0.55 hr Canis lupus familiaris
Tmax 0.33 hr Rattus norvegicus
Tmax 0.38 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.61 nM 9.21 Inhibitory activity against farnesyltransferase (FT) using SPA assay 10201832

Literature References

PubMed DOI Target Context # Activities
10201832 10.1016/s0960-894x(99)00080-3 Rattus norvegicus 7
10201832 10.1016/s0960-894x(99)00080-3 Canis familiaris 7
10201832 10.1016/s0960-894x(99)00080-3 Protein farnesyltransferase 1
10201832 10.1016/s0960-894x(99)00080-3 NIH3T3 1

Data from ChEMBL 36 via Core Engine