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Compound Detail

CHEMBL27449

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CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27449
Phase Preclinical
Structure Type MOL
InChI Key PKMVDYSKPDHRLR-KOSHJBKYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.40
ALogP
5
HBA
5
HBD
104.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O3S
MW 465.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.35

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 7.3 7.28 50.0 2
Protein farnesyltransferase
CHEMBL2094108
 IC50 7.27 6.8867 54.0 3
Unchecked
CHEMBL612545
 IC50 5.8 5.48 1600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl transferase type I IC50 = 50.0 nM 7.3 Inhibition of GGTase1 isolated from human Burkitt's lymphoma cells assessed as d... 28505447
Protein farnesyltransferase IC50 = 54.0 nM 7.27 Inhibitory concentration against farnesyltransferase was determined 15055985
Geranylgeranyl transferase type I IC50 = 55.0 nM 7.26 In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl ... 10212118
Protein farnesyltransferase IC50 = 200.0 nM 6.7 Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as dec... 28505447
Protein farnesyltransferase IC50 = 203.0 nM 6.69 In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transfe... 10212118
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of rat recombinant geranylgeranyltransferase type I expressed in Esch... -
Unchecked IC50 = 2300.0 nM 5.64 Inhibition of rat recombinant geranylgeranyltransferase type I expressed in Esch... -
Unchecked IC50 = 10000.0 nM 5.0 In vivo inhibition of geranylgeranylation based on the inhibition of Rap1A proce... 10212118

Literature References

PubMed DOI Target Context # Activities
10212118 10.1021/jm9900873 Protein farnesyltransferase 2
10212118 10.1021/jm9900873 Unchecked 2
33228976 10.1016/j.ejmech.2020.113006 NIH3T3 2
15055985 10.1021/jm0305467 Protein farnesyltransferase 1
10212118 10.1021/jm9900873 Geranylgeranyl transferase type I 1
10212118 10.1021/jm9900873 Protein farnesyl/geranylgeranyl transferase 1
28505447 10.1021/acs.jmedchem.6b01817 Protein farnesyltransferase 1
28505447 10.1021/acs.jmedchem.6b01817 Geranylgeranyl transferase type I 1
33228976 10.1016/j.ejmech.2020.113006 Calu-1 1

Data from ChEMBL 36 via Core Engine