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Compound Detail

CHEMBL289404

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O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289404
Phase Preclinical
Structure Type MOL
InChI Key KIFXOXSGYMUANJ-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
4.90
ALogP
3
HBA
0
HBD
46.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClN3O
MW 429.95
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 12 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 6.6 6.3556 250.0 9
Protein farnesyltransferase
CHEMBL2095197
 IC50 6.6 6.6 250.0 1
COS-1
CHEMBL614563
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 370.0 ng.hr.mL-1 Mus musculus
AUC 1750.0 ng.hr.mL-1 Mus musculus
AUC 370.0 ng.hr.mL-1 Mus musculus
Cmax 2372.37 nM Mus musculus
T1/2 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Inhibitory concentration against farnesyltransferase was determined 15055985
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Activity against rat brain Farnesyltransferase 9301658
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Compound was tested for the inhibition of Farnesyltransferase 9435898
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Compound ability to inhibit the transfer of [3H]- farnesyl from Farnesyltransfer... 9822558
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Inhibitory activity against recombinant human farnesyltransferase 9406600
Protein farnesyltransferase IC50 = 250.0 nM 6.6 In vitro FPT potency by measuring the ability to inhibit the transfer of [3H]far... 9873573
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Inhibition of Farnesyltransferase 10377218
COS-1 IC50 = 1000.0 nM 6.0 Compound was tested for the inhibition of COS cells in monkey. 9435898
Protein farnesyltransferase IC50 = 1000.0 nM 6.0 Inhibiting the farnesylation of H-ras proteins in COS-7 monkey cells transiently... 9822558
Protein farnesyltransferase IC50 = 1000.0 nM 6.0 In vitro inhibition of Ras processing in COS cells 9873573
Protein farnesyltransferase IC50 = 2500.0 nM 5.6 Inhibition of [3H]farnesyl pyrophosphate binding to human farnesyltransferase 12699746

Literature References

PubMed DOI Target Context # Activities
9435898 10.1021/jm970464g Mus musculus 4
9822558 10.1021/jm980462b Protein farnesyltransferase 2
9873573 10.1016/s0960-894x(98)00439-9 Protein farnesyltransferase 2
12699746 10.1016/s0960-894x(03)00183-5 Protein farnesyltransferase 1
15055985 10.1021/jm0305467 Protein farnesyltransferase 1
9301658 10.1021/jm970226l Protein farnesyltransferase 1
9301658 10.1021/jm970226l Geranylgeranyl transferase type I 1
9435898 10.1021/jm970464g Protein farnesyltransferase 1
9435898 10.1021/jm970464g Geranylgeranyl transferase type I 1
9435898 10.1021/jm970464g COS-1 1
9822558 10.1021/jm980462b Mus musculus 1
9406600 10.1021/jm970291v Protein farnesyltransferase 1
10377218 10.1021/jm990030g Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine