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Compound Detail

CHEMBL289302

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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289302
Phase Preclinical
Structure Type BOTH
InChI Key PCFMKLVXKKAJSV-XSLAGTTESA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

498.7
MW (Da)
0.43
ALogP
7
HBA
6
HBD
150.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N4O5S2
MW 498.67
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.07

Activity Summary

IC50 11 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 7.6 6.8125 25.0 4
Protein farnesyltransferase
CHEMBL2095178
 IC50 7.6 7.32 25.0 4
Protein farnesyltransferase
CHEMBL2095197
 IC50 7.43 6.015 37.0 2
Unchecked
CHEMBL612545
 IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 25.0 nM 7.6 Inhibition of bovine Farnesyltransferase 9003517
Protein farnesyltransferase IC50 = 25.0 nM 7.6 Inhibition of human recombinant FTase using [3H]farnesyldiphosphate 25530833
Protein farnesyltransferase IC50 = 37.0 nM 7.43 In vitro inhibitory concentration evaluated against P21ras Farnesyl transferase -
Protein farnesyltransferase IC50 = 37.0 nM 7.43 Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase 9191950
Unchecked IC50 = 37.0 nM 7.43 Inhibition of farnesyltransferase (unknown origin) 27690430
Protein farnesyltransferase IC50 = 57.0 nM 7.24 In vitro inhibition of bovine farnesyl transferase -
Protein farnesyltransferase IC50 = 60.0 nM 7.22 In vitro inhibition of bovine Farnesyltransferase. 12039571
Protein farnesyltransferase IC50 = 60.0 nM 7.22 In vitro inhibition of bovine farnesyl transferase -
Protein farnesyltransferase IC50 = 600.0 nM 6.22 Inhibitory activity against farnesyl transferase 16539374
Protein farnesyltransferase IC50 = 1000.0 nM 6.0 In vitro inhibition of Human farnesyl transferase -
Protein farnesyltransferase IC50 = 25000.0 nM 4.6 Inhibition of farnesyl transferase (FTase) of rat brain -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00482-9 Protein farnesyltransferase 3
9191950 10.1021/jm9701177 Protein farnesyltransferase 2
- 10.1016/S0960-894X(01)80257-2 Protein farnesyltransferase 1
12039571 10.1016/s0960-894x(02)00227-5 Protein farnesyltransferase 1
- 10.1016/0960-894X(95)00314-J Protein farnesyltransferase 1
9003517 10.1021/jm960602m Protein farnesyltransferase 1
16539374 10.1021/jm0506165 Protein farnesyltransferase 1
25530833 10.1039/c2md20299a Protein farnesyltransferase 1
27690430 10.1021/acs.jmedchem.6b01029 Unchecked 1

Data from ChEMBL 36 via Core Engine