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Compound Detail

CHEMBL1771628

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COc1cc(C(=O)c2cc(C#Cc3ccsc3)sc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771628
Phase Preclinical
Structure Type MOL
InChI Key CIXMBWDTGTXSQR-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.05
ALogP
7
HBA
1
HBD
70.8
PSA (Ų)
0.52
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 C20H17NO4S2
MW 399.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.02 6.9567 96.0 3
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 1
L1210
CHEMBL386
 IC50 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 96.0 nM 7.02 Antiproliferative activity against human Molt4/C8 cells assessed as inhibition o... 21146985
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Antiproliferative activity against human CEM/0 cells assessed as inhibition of c... 21146985
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antiproliferative activity against mouse FM3A/0 cells assessed as inhibition of ... 21146985
HeLa IC50 = 200.0 nM 6.7 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 21146985
L1210 IC50 = 210.0 nM 6.68 Antiproliferative activity against mouse L1210 cells assessed as inhibition of c... 21146985
Unchecked IC50 = 1000.0 nM 6.0 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