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Compound Detail

CHEMBL1652465

GS-9191
Phase I
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Phase I
CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652465
Name GS-9191
Phase Phase I
Structure Type MOL
InChI Key YTMOQFAFGKLYIW-CONSDPRKSA-N

Known Names

Gs-9191
9
Targets
19
Activities
1
Assay Types
15
PK Parameters
10
Publications
1
Known Names
1
Indications

Molecular Properties

734.8
MW (Da)
4.95
ALogP
12
HBA
4
HBD
184.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C37H51N8O6P
MW 734.84
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -0.51

Indications

Condylomata Acuminata

Activity Summary

EC50 19 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 EC50 10.52 8.735 0.0 6
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 10.4 9.88 0.0 2
HeLa
CHEMBL399
 EC50 9.15 9.15 0.7 1
ADMET
CHEMBL612558
 EC50 9.01 8.536 1.0 5
ME-180
CHEMBL1075499
 EC50 8.74 8.74 1.8 1
Ca-Ski
CHEMBL1075403
 EC50 8.69 8.69 2.0 1
SCC-4
CHEMBL1075570
 EC50 8.3 8.3 5.0 1
HT-3
CHEMBL1075470
 EC50 8.27 8.27 5.4 1
SCC-9
CHEMBL1075571
 EC50 7.82 7.82 15.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 20575520.0 ng.hr.mL-1 Homo sapiens
AUC 65988632.0 ng.hr.mL-1 Homo sapiens
AUC 7642336.0 ng.hr.mL-1 Homo sapiens
AUC 1109608.4 ng.hr.mL-1 Homo sapiens
AUC 1190440.8 ng.hr.mL-1 Homo sapiens
AUC 5004260.4 ng.hr.mL-1 Homo sapiens
AUC 2755650.0 ng.hr.mL-1 Homo sapiens
AUC 728226.44 ng.hr.mL-1 Homo sapiens
AUC 598159.76 ng.hr.mL-1 Homo sapiens
AUC 613591.4 ng.hr.mL-1 Homo sapiens
AUC 1440286.4 ng.hr.mL-1 Homo sapiens
AUC 124922.8 ng.hr.mL-1 Homo sapiens
AUC 24543.66 ng.hr.mL-1 Homo sapiens
AUC 35198.84 ng.hr.mL-1 Homo sapiens
AUC 19105.84 ng.hr.mL-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa EC50 = 0.03 nM 10.52 Antiproliferative activity against HPV-transformed human SiHa cells after 7 days... 19398642
NON-PROTEIN TARGET EC50 = 0.04 nM 10.4 Antiproliferative activity against HPV-transformed human MS751 cells after 7 day... 19398642
NON-PROTEIN TARGET EC50 = 0.44 nM 9.36 Antiproliferative activity against HPV-transformed human C4I cells after 7 days ... 19398642
HeLa EC50 = 0.71 nM 9.15 Antiproliferative activity against HPV-transformed human HeLa cells after 7 days... 19398642
ADMET EC50 = 0.98 nM 9.01 Antiproliferative activity against NHBE cells after 7 days by SRB assay 19398642
SiHa EC50 = 1.0 nM 9.0 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
ME-180 EC50 = 1.83 nM 8.74 Antiproliferative activity against HPV-transformed human ME180 cells after 7 day... 19398642
SiHa EC50 = 1.8 nM 8.74 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
Ca-Ski EC50 = 2.03 nM 8.69 Antiproliferative activity against HPV-transformed human CaSki cells after 7 day... 19398642
ADMET EC50 = 2.1 nM 8.68 Antiproliferative activity against human CK after 7 days by SRB assay 19398642
ADMET EC50 = 2.91 nM 8.54 Antiproliferative activity against human PHK after 7 days by SRB assay 19398642
ADMET EC50 = 4.75 nM 8.32 Antiproliferative activity against PHF after 7 days by SRB assay 19398642
SCC-4 EC50 = 5.03 nM 8.3 Antiproliferative activity against HPV-non-transformed human SCC4 cells after 7 ... 19398642
HT-3 EC50 = 5.42 nM 8.27 Antiproliferative activity against HPV-non-transformed human HT3 cells after 7 d... 19398642
ADMET EC50 = 7.44 nM 8.13 Antiproliferative activity against human lung fibroblast after 7 days by SRB ass... 19398642
SiHa EC50 = 7.8 nM 8.11 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
SiHa EC50 = 7.9 nM 8.1 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
SiHa EC50 = 11.5 nM 7.94 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
SCC-9 EC50 = 15.3 nM 7.82 Antiproliferative activity against HPV-non-transformed human SCC9 cells after 7 ... 19398642

Literature References

PubMed DOI Target Context # Activities
19398642 10.1128/aac.00103-09 SiHa 25
19398642 10.1128/aac.00103-09 ADMET 20
19398642 10.1128/aac.00103-09 NON-PROTEIN TARGET 7
19398642 10.1128/aac.00103-09 Ca-Ski 3
19398642 10.1128/aac.00103-09 HeLa 2
19398642 10.1128/aac.00103-09 ME-180 1
19398642 10.1128/aac.00103-09 HT-3 1
19398642 10.1128/aac.00103-09 SCC-4 1
19398642 10.1128/aac.00103-09 SCC-9 1
19398642 10.1128/aac.00103-09 A-431 1

Data from ChEMBL 36 via Core Engine