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Compound Detail

CHEMBL43631

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Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43631
Phase Preclinical
Structure Type MOL
InChI Key ACXPVQQIYOUAGF-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
5.68
ALogP
6
HBA
0
HBD
87.5
PSA (Ų)
0.33
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 C29H21N5O
MW 455.52
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

IC50 5 meas. best 9.4
EC50 3 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.4 9.27 0.4 2
Protein farnesyltransferase
CHEMBL2095178
 IC50 9.37 9.37 0.4 1
Protein farnesyltransferase
CHEMBL2094108
 EC50 8.23 8.165 5.9 2
NIH3T3
CHEMBL614822
 EC50 8.22 8.22 6.0 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 7.62 7.62 24.0 1
Geranylgeranyl transferase type-1 subunit beta
CHEMBL4135
 IC50 7.62 7.62 24.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 56.0 % Canis lupus familiaris
F 48.0 % Cercopithecidae
F 50.0 % Canis lupus familiaris
F 50.0 % Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.4 nM 9.4 Inhibition of Farnesyltransferase 14736242
Protein farnesyltransferase IC50 = 0.43 nM 9.37 Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed... 12699757
Protein farnesyltransferase IC50 = 0.73 nM 9.14 In vitro inhibitory activity against farnesyltransferase (FT) 14592494
Protein farnesyltransferase EC50 = 5.9 nM 8.23 In vitro effective concentration against farnesyltransferase (FT) 14592494
NIH3T3 EC50 = 6.0 nM 8.22 Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line 12699757
Protein farnesyltransferase EC50 = 8.0 nM 8.1 Effective concentration required for inhibition of farnesylation of Ras protein ... 14736242
Geranylgeranyl transferase type-1 subunit beta IC50 = 24.0 nM 7.62 Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed... 12699757
Geranylgeranyl transferase type I IC50 = 24.0 nM 7.62 Inhibition of Geranylgeranyl transferase type I 14736242

Literature References

PubMed DOI Target Context # Activities
14736242 10.1021/jm030434f Protein farnesyltransferase 2
14592494 10.1016/j.bmcl.2003.08.058 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-1 subunit beta 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 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