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Compound Detail

CHEMBL128282

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CCn1c(COC(c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(Cl)c2)cc(C#N)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128282
Phase Preclinical
Structure Type MOL
InChI Key LFTRQPMHZNHIDH-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
4.97
ALogP
7
HBA
0
HBD
96.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22ClN5O2
MW 483.96
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 9.14
EC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.14 9.14 0.7 1
Protein farnesyltransferase
CHEMBL2094108
 EC50 8.54 8.54 2.9 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 5.48 5.48 3300.0 1

Pharmacokinetic Data

Parameter Value Units Species
F - % Canis lupus familiaris
F - % Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.73 nM 9.14 In vitro inhibitory activity against farnesyltransferase (FT) 14592494
Protein farnesyltransferase EC50 = 2.9 nM 8.54 In vitro effective concentration against farnesyltransferase (FT) 14592494
Geranylgeranyl transferase type I IC50 = 3300.0 nM 5.48 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