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Compound Detail

CHEMBL4290541

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COc1cc2c(cc1OC)CN(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290541
Phase Preclinical
Structure Type MOL
InChI Key LOWGUFRIBOARHL-HPNDGRJYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

481.7
MW (Da)
3.50
ALogP
6
HBA
1
HBD
52.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N5O2S
MW 481.67
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.90

Activity Summary

EC50 12 meas. best 5.88
Ki 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.47 7.47 34.1 1
Panc02
CHEMBL4483283
 EC50 5.88 5.88 1330.0 1
ASPC1
CHEMBL612588
 EC50 5.7 5.7 2010.0 1
BXPC-3
CHEMBL614530
 EC50 5.63 5.63 2340.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 5.52 5.52 3040.0 1
Unchecked
CHEMBL612545
 EC50 5.41 5.14 3890.0 4
A549
CHEMBL392
 EC50 4.98 4.98 10400.0 1
PANC-1
CHEMBL614139
 EC50 4.84 4.84 14600.0 1
MIA PaCa-2
CHEMBL614725
 EC50 4.84 4.84 14600.0 1
MCF7
CHEMBL387
 EC50 4.61 4.61 24600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 34.1 nM 7.47 Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence... 29287249
Panc02 EC50 = 1330.0 nM 5.88 Cytotoxicity against mouse Panc02 cells after 48 hrs by MTT assay 29287249
ASPC1 EC50 = 2010.0 nM 5.7 Cytotoxicity against human AsPC1 cells after 48 hrs by MTT assay 29287249
BXPC-3 EC50 = 2340.0 nM 5.63 Cytotoxicity against human BxPC3 cells after 48 hrs by MTT assay 29287249
ATP-dependent translocase ABCB1 EC50 = 3040.0 nM 5.52 Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell a... 29287249
Unchecked EC50 = 3890.0 nM 5.41 Antiproliferative activity against human A549/DXR cells after 48 hrs by MTT assa... 29287249
Unchecked EC50 = 6490.0 nM 5.19 Cytotoxicity against mouse KCKO cells after 48 hrs by MTT assay 29287249
Unchecked EC50 = 6920.0 nM 5.16 Cytotoxicity against mouse Kp02 cells after 48 hrs by MTT assay 29287249
A549 EC50 = 10400.0 nM 4.98 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 29287249
MIA PaCa-2 EC50 = 14600.0 nM 4.84 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay 29287249
PANC-1 EC50 = 14600.0 nM 4.84 Cytotoxicity against human PANC1 cells after 48 hrs by MTT assay 29287249
Unchecked EC50 = 15700.0 nM 4.8 Antiproliferative activity against human MCF7/DX cells after 48 hrs by MTT assay 29287249
MCF7 EC50 = 24600.0 nM 4.61 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 29287249

Literature References

PubMed DOI Target Context # Activities
29287249 10.1016/j.ejmech.2017.12.024 Mus musculus 28
29287249 10.1016/j.ejmech.2017.12.024 Unchecked 13
29287249 10.1016/j.ejmech.2017.12.024 Panc02 7
29287249 10.1016/j.ejmech.2017.12.024 ASPC1 6
29287249 10.1016/j.ejmech.2017.12.024 MCF7 1
29287249 10.1016/j.ejmech.2017.12.024 A549 1
29287249 10.1016/j.ejmech.2017.12.024 ATP-dependent translocase ABCB1 1
29287249 10.1016/j.ejmech.2017.12.024 Sigma intracellular receptor 2 1
29287249 10.1016/j.ejmech.2017.12.024 MIA PaCa-2 1
29287249 10.1016/j.ejmech.2017.12.024 BXPC-3 1
29287249 10.1016/j.ejmech.2017.12.024 PANC-1 1
29287249 10.1016/j.ejmech.2017.12.024 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine