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Compound Detail

CHEMBL423241

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N#Cc1ccc2cc1Oc1ccc(C#Cc3ccccc3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423241
Phase Preclinical
Structure Type MOL
InChI Key KLGPIUGVYNHCJD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
4.15
ALogP
6
HBA
0
HBD
74.4
PSA (Ų)
0.34
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 C31H25N5O2
MW 499.57
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness 0.19

Activity Summary

IC50 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.27 6.27 534.0 1
Protein farnesyltransferase
CHEMBL2094108
 IC50 6.19 6.19 645.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl transferase type I IC50 = 534.0 nM 6.27 Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP ... 14741259
Protein farnesyltransferase IC50 = 645.0 nM 6.19 Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]FPP into... 14741259

Literature References

PubMed DOI Target Context # Activities
14741259 10.1016/j.bmcl.2003.11.051 Homo sapiens 3
14741259 10.1016/j.bmcl.2003.11.051 Protein farnesyltransferase 1
14741259 10.1016/j.bmcl.2003.11.051 Geranylgeranyl transferase type I 1

Data from ChEMBL 36 via Core Engine