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Compound Detail

CHEMBL410661

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COc1cc(C(=O)c2sc(-c3cccs3)cc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410661
Phase Preclinical
Structure Type MOL
InChI Key LPKBPYZEDURBHU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
4.32
ALogP
7
HBA
1
HBD
70.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO4S2
MW 375.47
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

IC50 5 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FM3A
CHEMBL614297
 IC50 8.77 8.77 1.7 1
MOLT-4
CHEMBL614177
 IC50 8.05 8.05 8.9 1
CCRF-CEM
CHEMBL382
 IC50 8.03 8.03 9.4 1
L1210
CHEMBL386
 IC50 8.01 8.01 9.8 1
Tubulin
CHEMBL2095182
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FM3A IC50 = 1.7 nM 8.77 Antiproliferative activity against mouse FM3A cells 17034150
MOLT-4 IC50 = 8.9 nM 8.05 Antiproliferative activity against human Molt4/C8 cells 17034150
CCRF-CEM IC50 = 9.4 nM 8.03 Antiproliferative activity against human CEM cells 17034150
L1210 IC50 = 9.8 nM 8.01 Antiproliferative activity against mouse L1210 cells 17034150
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of tubulin polymerization 17034150

Literature References

PubMed DOI Target Context # Activities
17034150 10.1021/jm060804a Tubulin 2
17034150 10.1021/jm060804a HL-60 2
17034150 10.1021/jm060804a L1210 1
17034150 10.1021/jm060804a FM3A 1
17034150 10.1021/jm060804a MOLT-4 1
17034150 10.1021/jm060804a CCRF-CEM 1

Data from ChEMBL 36 via Core Engine