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Compound Detail

CHEMBL2171679

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COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171679
Phase Preclinical
Structure Type MOL
InChI Key UNJUKEICOWKRIH-MGBGTMOVSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

742.9
MW (Da)
6.67
ALogP
10
HBA
1
HBD
142.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H38N6O6S
MW 742.86
Aromatic Rings 6
Heavy Atoms 54
NP-Likeness -0.94

Activity Summary

IC50 7 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.46 7.46 35.0 1
Unchecked
CHEMBL612545
 IC50 7.38 7.1625 41.6 4
HeLa
CHEMBL399
 IC50 7.0 7.0 101.0 1
A2780
CHEMBL614004
 IC50 6.94 6.94 115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 35.0 nM 7.46 Cytotoxicity against human HCT116 cells after 24 hrs by Alamar Blue assay 22963166
Unchecked IC50 = 41.6 nM 7.38 Inhibition of RabGGTase using NBD-FPP as substrate after 5 mins by fluorometric ... 22963166
Unchecked IC50 = 42.0 nM 7.38 Inhibition of rat RabGGTase using [3H]GGPP by scintillation counting 25530833
Unchecked IC50 = 49.0 nM 7.31 Inhibition of RabGGTase in human HeLa cells after 6 hrs by reprenylation assay 22963166
HeLa IC50 = 101.0 nM 7.0 Cytotoxicity against human HeLa cells after 24 hrs by Alamar Blue assay 22963166
A2780 IC50 = 115.0 nM 6.94 Cytotoxicity against human A2780 cells after 24 hrs by Alamar Blue assay 22963166
Unchecked IC50 = 260.0 nM 6.58 Inhibition of RabGGTase using [3H]GGPP as substrate after 1 hr by scintillation ... 22963166

Literature References

PubMed DOI Target Context # Activities
22963166 10.1021/jm300624s Unchecked 5
22963166 10.1021/jm300624s PBMC 1
22963166 10.1021/jm300624s DU-145 1
22963166 10.1021/jm300624s A549 1
22963166 10.1021/jm300624s A2780 1
22963166 10.1021/jm300624s HeLa 1
22963166 10.1021/jm300624s HCT-116 1
25530833 10.1039/c2md20299a Unchecked 1
25530833 10.1039/c2md20299a Geranylgeranyl transferase type I 1
25530833 10.1039/c2md20299a Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine