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Compound Detail

CHEMBL52073

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N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52073
Phase Preclinical
Structure Type MOL
InChI Key NLKNPWNNYCYNKB-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.91
ALogP
6
HBA
0
HBD
74.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N5O2
MW 435.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.06

Activity Summary

IC50 10 meas. best 10.0
EC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 10.0 9.848 0.1 5
Unchecked
CHEMBL612545
 IC50 10.0 8.84 0.1 3
Protein farnesyltransferase
CHEMBL2095197
 IC50 9.54 9.54 0.3 1
DnaJ homolog subfamily A member 1
CHEMBL2189122
 EC50 8.7 8.7 2.0 1
PSN1
CHEMBL614241
 EC50 8.7 8.7 2.0 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.52 6.52 301.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.1 mL.min-1.kg-1 Canis lupus familiaris
CL 5.1 mL.min-1.kg-1 Canis lupus familiaris
T1/2 1.0 hr -
T1/2 1.0 hr Canis lupus familiaris
Vd 0.44 kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.1 nM 10.0 In vitro inhibitory activity to reduce the human farnesyltransferase catalyzed i... 11459639
Protein farnesyltransferase IC50 = 0.1 nM 10.0 Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]FPP into... 14741259
Protein farnesyltransferase IC50 = 0.1 nM 10.0 Inhibition of human farnesyltransferase in PSN-1 cells. 12036349
Unchecked IC50 = 0.1 nM 10.0 Inhibition of FTase 17049856
Unchecked IC50 = 0.1 nM 10.0 Inhibition of FTase 21381769
Protein farnesyltransferase IC50 = 0.2 nM 9.7 Inhibitory concentration against farnesyltransferase was determined 15055985
Protein farnesyltransferase IC50 = 0.29 nM 9.54 Displacement of radiolabeled FTI from Farnesyltransferase in cultured Ha-ras tra... 14741259
Protein farnesyltransferase IC50 = 0.29 nM 9.54 Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... 12036349
PSN1 EC50 = 2.0 nM 8.7 Effective dose required for half-maximal inhibition of farnesylated protein (HDJ... 14741259
DnaJ homolog subfamily A member 1 EC50 = 2.0 nM 8.7 Inhibition of HDJ2 21381769
Geranylgeranyl transferase type I IC50 = 301.0 nM 6.52 Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP ... 14741259
Unchecked IC50 = 301.0 nM 6.52 Inhibition of GGTase 21381769

Literature References

PubMed DOI Target Context # Activities
14741259 10.1016/j.bmcl.2003.11.051 PSN1 4
11459639 10.1016/s0960-894x(01)00340-7 Canis familiaris 2
14741259 10.1016/j.bmcl.2003.11.051 Protein farnesyltransferase 2
14741259 10.1016/j.bmcl.2003.11.051 Geranylgeranyl transferase type I 2
12036349 10.1021/jm010531d Protein farnesyltransferase 2
21381769 10.1021/jm1012374 Canis familiaris 2
21381769 10.1021/jm1012374 Unchecked 2
15055985 10.1021/jm0305467 Protein farnesyltransferase 1
11459639 10.1016/s0960-894x(01)00340-7 Protein farnesyltransferase 1
11459639 10.1016/s0960-894x(01)00340-7 ADMET 1
14741259 10.1016/j.bmcl.2003.11.051 Homo sapiens 1
17049856 10.1016/j.bmcl.2006.09.055 Unchecked 1
21381769 10.1021/jm1012374 DnaJ homolog subfamily A member 1 1
21381769 10.1021/jm1012374 Ras-related protein Rap-1A 1
21381769 10.1021/jm1012374 GTPase KRas 1

Data from ChEMBL 36 via Core Engine