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Compound Detail

CHEMBL41934

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O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41934
Phase Preclinical
Structure Type MOL
InChI Key QCDHQOJQZWJDKD-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
10
PK Parameters
14
Publications
0
Known Names

Molecular Properties

524.9
MW (Da)
4.90
ALogP
3
HBA
0
HBD
60.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23BrClN3O2
MW 524.85
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 9 meas. best 7.28
Kd 1 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 Kd 7.76 7.76 17.5 1
Protein farnesyltransferase
CHEMBL2094108
 IC50 7.28 6.96 52.0 6
COS-1
CHEMBL614563
 IC50 6.22 6.22 600.0 2
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 12900.0 ng.hr.mL-1 Mus musculus
AUC 17300.0 ng.hr.mL-1 Mus musculus
AUC 12900.0 ng.hr.mL-1 Mus musculus
AUC 12900.0 ng.hr.mL-1 Mus musculus
AUC 17300.0 ng.hr.mL-1 Mus musculus
Cmax 15814.04 nM Mus musculus
Cmax 19053.06 nM Mus musculus
F 75.0 % Mus musculus
T1/2 0.8 hr Mus musculus
T1/2 0.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target Kd = 17.5 nM 7.76 Dissociation constant of the Compound 10377218
Protein farnesyltransferase IC50 = 52.0 nM 7.28 Inhibition of Farnesyl protein transferase 10377218
Protein farnesyltransferase IC50 = 90.0 nM 7.05 Inhibition of Farnesyltransferase 9435898
Protein farnesyltransferase IC50 = 90.0 nM 7.05 Compound ability to inhibit the transfer of [3H]- farnesyl from Farnesyltransfer... 9822558
Protein farnesyltransferase IC50 = 90.0 nM 7.05 FPT inhibitory activity was determined by the ability to inhibit the transfer of... 11844681
Protein farnesyltransferase IC50 = 90.0 nM 7.05 Inhibition of Farnesyltransferase 9572881
Protein farnesyltransferase IC50 = 525.0 nM 6.28 Inhibiting the farnesylation of H-ras proteins in COS-7 monkey cells transiently... 9822558
COS-1 IC50 = 600.0 nM 6.22 Compound was tested for the inhibition of COS cells in monkey. 9435898
COS-1 IC50 = 600.0 nM 6.22 Inhibitory activity was measured against COS cell 9572881
Unchecked IC50 = 38000.0 nM 4.42 Inhibition of Geranylgeranyl transferase 9572881

Literature References

PubMed DOI Target Context # Activities
9435898 10.1021/jm970464g Mus musculus 18
9572881 10.1021/jm980013b Mus musculus 4
9822558 10.1021/jm980462b Protein farnesyltransferase 2
9572881 10.1021/jm980013b DLD-1 2
9435898 10.1021/jm970464g Protein farnesyltransferase 1
9435898 10.1021/jm970464g COS-1 1
9822558 10.1021/jm980462b Mus musculus 1
11844681 10.1016/s0960-894x(01)00826-5 Protein farnesyltransferase 1
10377218 10.1021/jm990030g Protein farnesyltransferase 1
10377218 10.1021/jm990030g No relevant target 1
9572881 10.1021/jm980013b Protein farnesyltransferase 1
9572881 10.1021/jm980013b Unchecked 1
9572881 10.1021/jm980013b COS-1 1
9572881 10.1021/jm980013b ADMET 1

Data from ChEMBL 36 via Core Engine