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Compound Detail

CHEMBL159171

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N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159171
Phase Preclinical
Structure Type MOL
InChI Key YIZSZHVXFHAUCR-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
5.27
ALogP
6
HBA
0
HBD
74.4
PSA (Ų)
0.48
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N5O2
MW 509.65
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.41

Activity Summary

EC50 6 meas. best 7.92
IC50 5 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.8 8.52 1.6 2
Unchecked
CHEMBL612545
 IC50 8.8 8.785 1.6 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 8.77 8.77 1.7 1
DnaJ homolog subfamily A member 1
CHEMBL2189122
 EC50 7.92 7.92 12.0 1
PSN1
CHEMBL614241
 EC50 7.92 6.9133 12.0 3
Ras-related protein Rap-1A
CHEMBL1255139
 EC50 6.85 6.85 140.0 1
GTPase KRas
CHEMBL2189121
 EC50 5.97 5.97 1065.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 1.6 nM 8.8 Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]FPP into... 14741259
Unchecked IC50 = 1.6 nM 8.8 Inhibition of FTase 21381769
Geranylgeranyl transferase type I IC50 = 1.7 nM 8.77 Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP ... 14741259
Unchecked IC50 = 1.7 nM 8.77 Inhibition of GGTase 21381769
Protein farnesyltransferase IC50 = 5.7 nM 8.24 Displacement of radiolabeled FTI from Farnesyltransferase in cultured Ha-ras tra... 14741259
PSN1 EC50 = 12.0 nM 7.92 Effective dose required for half-maximal inhibition of farnesylated protein (HDJ... 14741259
DnaJ homolog subfamily A member 1 EC50 = 12.0 nM 7.92 Inhibition of HDJ2 21381769
PSN1 EC50 = 140.0 nM 6.85 Effective dose required for half-maximal inhibition of geranylgeranylated protei... 14741259
Ras-related protein Rap-1A EC50 = 140.0 nM 6.85 Inhibition of Rap1a 21381769
PSN1 EC50 = 1065.0 nM 5.97 Effective dose required for half-maximal inhibition of prenylation in PSN-1 cell... 14741259
GTPase KRas EC50 = 1065.0 nM 5.97 Inhibition of Ki-Ras 21381769

Literature References

PubMed DOI Target Context # Activities
14741259 10.1016/j.bmcl.2003.11.051 PSN1 4
14741259 10.1016/j.bmcl.2003.11.051 Protein farnesyltransferase 2
14741259 10.1016/j.bmcl.2003.11.051 Geranylgeranyl transferase type I 2
21381769 10.1021/jm1012374 Unchecked 2
14741259 10.1016/j.bmcl.2003.11.051 Homo sapiens 1
21381769 10.1021/jm1012374 GTPase KRas 1
21381769 10.1021/jm1012374 Ras-related protein Rap-1A 1
21381769 10.1021/jm1012374 DnaJ homolog subfamily A member 1 1

Data from ChEMBL 36 via Core Engine