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Compound Detail

CHEMBL294888

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CC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294888
Phase Preclinical
Structure Type MOL
InChI Key MHNMEERHZSPWFL-NSOVKSMOSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.60
ALogP
6
HBA
1
HBD
97.2
PSA (Ų)
0.57
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 C28H33N5O2
MW 471.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.65

Activity Summary

IC50 6 meas. best 10.22
EC50 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 10.22 10.22 0.1 3
Protein farnesyltransferase
CHEMBL2094108
 EC50 8.68 8.68 2.1 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 8.44 8.44 3.6 2
Unchecked
CHEMBL612545
 IC50 8.44 8.44 3.6 1
Protein farnesyl/geranylgeranyl transferase
CHEMBL2096991
 EC50 6.47 6.47 340.0 2
Geranylgeranyl transferase type I
CHEMBL2095164
 EC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.06 nM 10.22 Inhibitory concentration against farnesyltransferase was determined 15055985
Protein farnesyltransferase IC50 = 0.06 nM 10.22 Concentration required to inhibit recombinant human farnesyltransferase (FTase) ... 12825937
Protein farnesyltransferase IC50 = 0.06 nM 10.22 Inhibition of FPTase (unknown origin) -
Protein farnesyltransferase EC50 = 2.1 nM 8.68 Inhibition of hDJ2 protein farnesylation 12825937
Geranylgeranyl transferase type I IC50 = 3.6 nM 8.44 Inhibition binding constant Geranylgeranyl transferase type I 15055985
Geranylgeranyl transferase type I IC50 = 3.6 nM 8.44 Concentration required to inhibit recombinant human geranylgeranyl transferase t... 12825937
Unchecked IC50 = 3.6 nM 8.44 Inhibition of GGPTase-1 (unknown origin) -
Protein farnesyl/geranylgeranyl transferase EC50 = 340.0 nM 6.47 Effective concentration required to inhibit K-ras prenylation in PSN-1 cells 15055985
Protein farnesyl/geranylgeranyl transferase EC50 = 340.0 nM 6.47 Inhibition of K-Ras processing, farnesylation and/or geranylgeranylation in huma... 12825937
Geranylgeranyl transferase type I EC50 = 470.0 nM 6.33 Inhibition of Rap1a protein geranylgeranylation in human PSN1 cells 12825937

Literature References

PubMed DOI Target Context # Activities
12825937 10.1021/jm020587n Protein farnesyltransferase 2
12825937 10.1021/jm020587n Geranylgeranyl transferase type I 2
15055985 10.1021/jm0305467 Protein farnesyltransferase 1
15055985 10.1021/jm0305467 Geranylgeranyl transferase type I 1
15055985 10.1021/jm0305467 Protein farnesyl/geranylgeranyl transferase 1
12825937 10.1021/jm020587n Protein farnesyl/geranylgeranyl transferase 1
- 10.1039/C2MD20199B Protein farnesyltransferase 1
- 10.1039/C2MD20199B Unchecked 1

Data from ChEMBL 36 via Core Engine