Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4276867

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)cc1)=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276867
Phase Preclinical
Structure Type MOL
InChI Key ODJYYNBPWMZUAU-NQTBEGTMSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

817.0
MW (Da)
4.38
ALogP
15
HBA
5
HBD
214.0
PSA (Ų)
0.02
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H44N6O9S2
MW 816.96
Aromatic Rings 4
Heavy Atoms 57
NP-Likeness 0.55

Activity Summary

IC50 9 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAPAN-1
CHEMBL614536
 IC50 7.12 7.12 75.0 1
DU-145
CHEMBL613508
 IC50 6.72 6.72 190.0 1
NCI-H460
CHEMBL396
 IC50 6.66 6.66 220.0 1
A2780
CHEMBL614004
 IC50 6.54 6.54 290.0 1
A-431
CHEMBL614069
 IC50 6.51 6.51 310.0 1
HT-29
CHEMBL384
 IC50 6.34 6.34 460.0 1
HeLa
CHEMBL399
 IC50 6.24 6.24 580.0 1
HepG2
CHEMBL395
 IC50 6.21 6.21 610.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAPAN-1 IC50 = 75.0 nM 7.12 Antiproliferative activity against human Capan1 cells after 72 hrs by SRB assay 29150335
DU-145 IC50 = 190.0 nM 6.72 Antiproliferative activity against human DU145 cells after 72 hrs by SRB assay 29150335
NCI-H460 IC50 = 220.0 nM 6.66 Antiproliferative activity against human NCI-H460 cells after 72 hrs by SRB assa... 29150335
A2780 IC50 = 290.0 nM 6.54 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 29150335
A-431 IC50 = 310.0 nM 6.51 Antiproliferative activity against human A431 cells after 72 hrs by SRB assay 29150335
HT-29 IC50 = 460.0 nM 6.34 Antiproliferative activity against human HT-29 cells after 72 hrs by SRB assay 29150335
HeLa IC50 = 580.0 nM 6.24 Antiproliferative activity against human HeLa cells after 72 hrs by SRB assay 29150335
HepG2 IC50 = 610.0 nM 6.21 Antiproliferative activity against human HepG2 cells after 72 hrs by SRB assay 29150335
Unchecked IC50 = 1600.0 nM 5.8 Antiproliferative activity against human A2780/DX cells after 72 hrs by SRB assa... 29150335

Literature References

PubMed DOI Target Context # Activities
29150335 10.1016/j.ejmech.2017.11.021 Unchecked 2
29150335 10.1016/j.ejmech.2017.11.021 HT-29 1
29150335 10.1016/j.ejmech.2017.11.021 DU-145 1
29150335 10.1016/j.ejmech.2017.11.021 HepG2 1
29150335 10.1016/j.ejmech.2017.11.021 A2780 1
29150335 10.1016/j.ejmech.2017.11.021 NCI-H460 1
29150335 10.1016/j.ejmech.2017.11.021 CAPAN-1 1
29150335 10.1016/j.ejmech.2017.11.021 A-431 1
29150335 10.1016/j.ejmech.2017.11.021 HeLa 1

Data from ChEMBL 36 via Core Engine