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Compound Detail

CHEMBL1771627

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COc1cc(C(=O)c2c(N)sc(C#Cc3cccs3)c2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771627
Phase Preclinical
Structure Type MOL
InChI Key HDTTYUUZEOVYHM-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.36
ALogP
7
HBA
1
HBD
70.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO4S2
MW 413.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.27

Activity Summary

IC50 6 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.75 6.75 180.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.34 6.3167 460.0 3
L1210
CHEMBL386
 IC50 6.28 6.28 520.0 1
Unchecked
CHEMBL612545
 IC50 6.08 6.08 840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 180.0 nM 6.75 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 21146985
NON-PROTEIN TARGET IC50 = 460.0 nM 6.34 Antiproliferative activity against mouse FM3A/0 cells assessed as inhibition of ... 21146985
NON-PROTEIN TARGET IC50 = 470.0 nM 6.33 Antiproliferative activity against human Molt4/C8 cells assessed as inhibition o... 21146985
L1210 IC50 = 520.0 nM 6.28 Antiproliferative activity against mouse L1210 cells assessed as inhibition of c... 21146985
NON-PROTEIN TARGET IC50 = 530.0 nM 6.28 Antiproliferative activity against human CEM/0 cells assessed as inhibition of c... 21146985
Unchecked IC50 = 840.0 nM 6.08 Inhibition of tubulin polymerization assessed as protein assembly after 20 mins ... 21146985

Literature References

PubMed DOI Target Context # Activities
21146985 10.1016/j.bmcl.2010.11.083 K562 5
21146985 10.1016/j.bmcl.2010.11.083 NON-PROTEIN TARGET 3
21146985 10.1016/j.bmcl.2010.11.083 Unchecked 3
21146985 10.1016/j.bmcl.2010.11.083 L1210 1
21146985 10.1016/j.bmcl.2010.11.083 HeLa 1

Data from ChEMBL 36 via Core Engine