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Compound Detail

CHEMBL336497

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CCOc1cccc(-c2cc(C#N)c(=O)n(C)c2COC(c2ccc(C#N)cc2)c2cncn2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336497
Phase Preclinical
Structure Type MOL
InChI Key VDAIFUYTPNJOFW-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
4.23
ALogP
8
HBA
0
HBD
105.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N5O3
MW 479.54
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 9.17
EC50 1 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.17 9.17 0.7 1
Protein farnesyltransferase
CHEMBL2094108
 EC50 9.09 9.09 0.8 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 47.0 % Canis lupus familiaris
F 3.0 % Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.67 nM 9.17 In vitro inhibitory activity against farnesyltransferase (FT) 14592494
Protein farnesyltransferase EC50 = 0.81 nM 9.09 In vitro effective concentration against farnesyltransferase (FT) 14592494
Geranylgeranyl transferase type I IC50 = 1500.0 nM 5.82 In vitro inhibitory activity against Geranylgeranyl transferase type I 14592494

Literature References

PubMed DOI Target Context # Activities
14592494 10.1016/j.bmcl.2003.08.058 Protein farnesyltransferase 2
14592494 10.1016/j.bmcl.2003.08.058 Geranylgeranyl transferase type I 1
14592494 10.1016/j.bmcl.2003.08.058 Canis familiaris 1
14592494 10.1016/j.bmcl.2003.08.058 ADMET 1

Data from ChEMBL 36 via Core Engine