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Compound Detail

CHEMBL128309

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Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128309
Phase Preclinical
Structure Type MOL
InChI Key AECLAEDYDCKFJG-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
4.49
ALogP
7
HBA
0
HBD
96.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20ClN5O2
MW 469.93
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

IC50 4 meas. best 9.36
EC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.36 9.36 0.4 1
Unchecked
CHEMBL612545
 IC50 9.36 9.36 0.4 1
Protein farnesyltransferase
CHEMBL2094108
 EC50 9.3 9.3 0.5 1
Protein farnesyltransferase
CHEMBL2096912
 EC50 9.3 9.3 0.5 1
Geranylgeranyl transferase type I
CHEMBL2096987
 IC50 8.57 8.57 2.7 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 5.57 5.57 2700.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 32.0 % Canis lupus familiaris
F 14.0 % Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.44 nM 9.36 In vitro inhibitory activity against farnesyltransferase (FT) 14592494
Unchecked IC50 = 0.44 nM 9.36 Inhibition of [3H]FPP incorporation into biotin-linked K-ras decapeptide (CVIM) ... 15324873
Protein farnesyltransferase EC50 = 0.5 nM 9.3 In vitro effective concentration against farnesyltransferase (FT) 14592494
Protein farnesyltransferase EC50 = 0.5 nM 9.3 Reduced farnesylation of H-ras transformed NIH3T3 cells 15324873
Geranylgeranyl transferase type I IC50 = 2.7 nM 8.57 inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorpo... 15324873
Geranylgeranyl transferase type I IC50 = 2700.0 nM 5.57 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
15324873 10.1016/j.bmcl.2004.07.004 Unchecked 1
15324873 10.1016/j.bmcl.2004.07.004 Geranylgeranyl transferase type I 1
15324873 10.1016/j.bmcl.2004.07.004 Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine