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Compound Detail

CHEMBL55423

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

Basic Information

ChEMBL ID CHEMBL55423
Phase Preclinical
Structure Type BOTH
InChI Key WGRDTCQSCXOTES-YTFOTSKYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
0.24
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 C19H36N4O5S2
MW 464.65
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness -0.03

Activity Summary

IC50 8 meas. best 6.78
Ki 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
 IC50 6.78 6.78 165.0 1
Protein farnesyltransferase
CHEMBL2094108
 IC50 6.7 6.544 200.0 5
Protein farnesyltransferase
CHEMBL2095197
 IC50 6.6 6.6 250.0 1
Protein farnesyltransferase
CHEMBL2094108
 Ki 5.96 5.96 1100.0 1
Geranylgeranyl transferase type I
CHEMBL2096987
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 165.0 nM 6.78 Inhibitory activity against Ras Farnesyl Protein transferase from bovine brain 8145221
Protein farnesyltransferase IC50 = 200.0 nM 6.7 Inhibition of the Farnesyltransferase 9622548
Protein farnesyltransferase IC50 = 200.0 nM 6.7 In vitro inhibition of Farnesyltransferase 8568811
Protein farnesyltransferase IC50 = 250.0 nM 6.6 Inhibition of farnesyl transferase -
Protein farnesyltransferase IC50 = 340.0 nM 6.47 In vitro inhibition of [3H]FPP incorporation into recombinant P21ras of NIH3T3 c... -
Protein farnesyltransferase IC50 = 340.0 nM 6.47 Inhibition of farnesyltransferase from human Burkitt lymphoma (Daudi) cells 11754590
Protein farnesyltransferase IC50 = 420.0 nM 6.38 Inhibition of [3H]FPP incorporation by Protein Farnesyltransferase 15267228
Protein farnesyltransferase Ki = 1100.0 nM 5.96 Inhibition of FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dan... 23107667
Geranylgeranyl transferase type I IC50 = 49000.0 nM 4.31 Inhibitory activity against bovine type-1 geranylgeranyl transferase. 8145221

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80287-0 Protein farnesyltransferase 2
9622548 10.1021/jm970796l Protein farnesyltransferase 1
8568811 10.1021/jm950414g Protein farnesyltransferase 1
11754590 10.1021/jm0103099 Protein farnesyltransferase 1
11754590 10.1021/jm0103099 Geranylgeranyl transferase type I 1
- 10.1016/0960-894X(95)00540-3 Protein farnesyltransferase 1
8145221 10.1021/jm00032a004 Protein farnesyltransferase 1
8145221 10.1021/jm00032a004 Geranylgeranyl transferase type I 1
15267228 10.1021/jm049927q Protein farnesyltransferase 1
15267228 10.1021/jm049927q Geranylgeranyl transferase type I 1
23107667 10.1016/j.bmc.2012.09.061 Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine