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Compound Detail

CHEMBL305798

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O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305798
Phase Preclinical
Structure Type MOL
InChI Key UHGZCRVPTZSYOB-VWLOTQADSA-N
2
Targets
8
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

527.9
MW (Da)
3.71
ALogP
4
HBA
0
HBD
63.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24BrClN4O2
MW 527.85
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

IC50 7 meas. best 7.96
Kd 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 7.96 6.2529 11.0 7
No relevant target
CHEMBL2362975
 Kd 7.68 7.68 21.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 26100.0 ng.hr.mL-1 Mus musculus
AUC 35300.0 ng.hr.mL-1 Mus musculus
AUC 58100.0 ng.hr.mL-1 Macaca fascicularis
Cmax 24600.0 nM Mus musculus
Cmax 8000.0 nM Macaca fascicularis
F 100.0 % Mus musculus
T1/2 1.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 11.0 nM 7.96 Inhibition of Farnesyl protein transferase 10377218
No relevant target Kd = 21.0 nM 7.68 Dissociation constant of the Compound 10377218
Protein farnesyltransferase IC50 = 23.0 nM 7.64 In vitro inhibition of farnesyltransferase farnesylation of the H-ras oncogene 9526562
Protein farnesyltransferase IC50 = 125.0 nM 6.9 Inhibition of Farnesyltransferase from Ras-CVLS or Ras-CVLL in Cos-7 monkey kidn... 9526562
Protein farnesyltransferase IC50 = 1500.0 nM 5.82 In vitro inhibition of Ha-ras farnesylation in Ha-ras-transformed NIH3T3 cells 9526562
Protein farnesyltransferase IC50 = 6500.0 nM 5.19 In vitro inhibition of Ha-ras farnesylation in Ki-ras-transformed NIH3T3 cells 9526562
Protein farnesyltransferase IC50 = 7000.0 nM 5.16 In vitro inhibition of Ha-ras farnesylation in DLD-1 cells 9526562
Protein farnesyltransferase IC50 = 8000.0 nM 5.1 In vitro inhibition of Ha-ras farnesylation in DLD-1 cells 9526562

Literature References

PubMed DOI Target Context # Activities
9526562 10.1021/jm970462w Protein farnesyltransferase 6
9526562 10.1021/jm970462w Mus musculus 5
9526562 10.1021/jm970462w Cynomolgus monkey 3
9526562 10.1021/jm970462w geranylgeranyltransferase type-I 1
9526562 10.1021/jm970462w ADMET 1
10377218 10.1021/jm990030g Protein farnesyltransferase 1
10377218 10.1021/jm990030g No relevant target 1

Data from ChEMBL 36 via Core Engine