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Compound Detail

CHEMBL41748

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Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41748
Phase Preclinical
Structure Type MOL
InChI Key ZBRVJLSHNVWEKS-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
6.29
ALogP
5
HBA
0
HBD
74.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H22N4O
MW 454.53
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.88

Activity Summary

IC50 7 meas. best 9.7
EC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
 IC50 9.7 9.7 0.2 2
Unchecked
CHEMBL612545
 IC50 9.69 9.69 0.2 1
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.52 9.52 0.3 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 7.75 7.75 18.0 1
Geranylgeranyl transferase type I
CHEMBL2096987
 IC50 7.75 7.75 18.0 2
Protein farnesyltransferase
CHEMBL2096912
 EC50 6.96 6.96 110.0 1
NIH3T3
CHEMBL614822
 EC50 6.96 6.96 110.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 29.0 % Canis lupus familiaris
F 65.0 % Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.2 nM 9.7 Inhibition of [3H]FPP transfer to biotin K-ras peptide (KKSKTKCVIM) by bovine FT... 12699757
Protein farnesyltransferase IC50 = 0.2 nM 9.7 Inhibition of Bovine farnesyl transferase 15582430
Unchecked IC50 = 0.2042 nM 9.69 Inhibition of farnesyltransferase 17448576
Protein farnesyltransferase IC50 = 0.3 nM 9.52 Inhibition of Farnesyltransferase 14736242
Geranylgeranyl transferase type I IC50 = 18.0 nM 7.75 Inhibition of [3H]FPP transfer to biotin K-ras peptide (KKSKTKCVIM) catalyzed by... 12699757
Geranylgeranyl transferase type I IC50 = 18.0 nM 7.75 Inhibition of Geranylgeranyl transferase type I 14736242
Geranylgeranyl transferase type I IC50 = 18.0 nM 7.75 Inhibition of Bovine geranylgeranyl transferase 15582430
NIH3T3 EC50 = 110.0 nM 6.96 Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line 12699757
Protein farnesyltransferase EC50 = 110.0 nM 6.96 Effective concentration against H-ras processing in transformed NIH3T3 cells 15582430

Literature References

PubMed DOI Target Context # Activities
15582430 10.1016/j.bmcl.2004.10.014 Protein farnesyltransferase 2
12699757 10.1016/s0960-894x(03)00195-1 Protein farnesyltransferase 1
12699757 10.1016/s0960-894x(03)00195-1 Geranylgeranyl transferase type I 1
12699757 10.1016/s0960-894x(03)00195-1 NIH3T3 1
12699757 10.1016/s0960-894x(03)00195-1 Canis familiaris 1
12699757 10.1016/s0960-894x(03)00195-1 ADMET 1
14736242 10.1021/jm030434f Protein farnesyltransferase 1
14736242 10.1021/jm030434f Geranylgeranyl transferase type I 1
15582430 10.1016/j.bmcl.2004.10.014 Geranylgeranyl transferase type I 1
17448576 10.1016/j.ejmech.2007.02.003 Unchecked 1

Data from ChEMBL 36 via Core Engine