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Compound Detail

CHEMBL4166078

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CCSC3c3cccs3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166078
Phase Preclinical
Structure Type MOL
InChI Key XIKFQUBWPBKVPF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

498.1
MW (Da)
6.58
ALogP
6
HBA
1
HBD
54.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClN3O2S2
MW 498.07
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.16 6.16 690.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.76 5.76 1730.0 1
MDA-MB-231
CHEMBL400
 IC50 5.55 5.55 2800.0 1
184B5
CHEMBL4296396
 IC50 5.3 5.3 4960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 690.0 nM 6.16 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 29232580
MDA-MB-468 IC50 = 1730.0 nM 5.76 Antiproliferative activity against human MDA-MB-468 cells after 48 hrs by SRB as... 29232580
MDA-MB-231 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by SRB as... 29232580
184B5 IC50 = 4960.0 nM 5.3 Antiproliferative activity against human 184B5 cells after 48 hrs by SRB assay 29232580

Literature References

PubMed DOI Target Context # Activities
29232580 10.1016/j.ejmech.2017.11.097 Unchecked 24
29232580 10.1016/j.ejmech.2017.11.097 MCF7 16
29232580 10.1016/j.ejmech.2017.11.097 MDA-MB-231 6
29232580 10.1016/j.ejmech.2017.11.097 184B5 5
29232580 10.1016/j.ejmech.2017.11.097 Serine/threonine-protein kinase mTOR 5
29232580 10.1016/j.ejmech.2017.11.097 MCF-10A 2
29232580 10.1016/j.ejmech.2017.11.097 MDA-MB-468 2
29232580 10.1016/j.ejmech.2017.11.097 BT-20 1
29232580 10.1016/j.ejmech.2017.11.097 BT-474 1
29232580 10.1016/j.ejmech.2017.11.097 SK-BR-3 1
29232580 10.1016/j.ejmech.2017.11.097 CAMA-1 1
29232580 10.1016/j.ejmech.2017.11.097 MDA-MB-453 1
29232580 10.1016/j.ejmech.2017.11.097 LNCaP 1
29232580 10.1016/j.ejmech.2017.11.097 PC-3 1
29232580 10.1016/j.ejmech.2017.11.097 A549 1
29232580 10.1016/j.ejmech.2017.11.097 NCI-H1975 1
29232580 10.1016/j.ejmech.2017.11.097 Serine/threonine-protein kinase Chk1 1
29232580 10.1016/j.ejmech.2017.11.097 Serine/threonine-protein kinase Chk2 1
29232580 10.1016/j.ejmech.2017.11.097 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine