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Compound Detail

CHEMBL1304402

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CN1CCN(C(c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1304402
Phase Preclinical
Structure Type MOL
InChI Key ZYJAQXOCWRKZDU-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

368.9
MW (Da)
3.33
ALogP
5
HBA
1
HBD
52.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4O
MW 368.87
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 5.38
EC50 4 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.93 5.93 1168.0 1
Unchecked
CHEMBL612545
 EC50 5.85 5.1633 1422.0 3
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 5.38 5.38 4166.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 4.86 4.86 13803.8 1
MES-SA
CHEMBL614343
 IC50 4.8 4.8 15848.9 1
A-431
CHEMBL614069
 IC50 4.76 4.535 17378.0 2
Unchecked
CHEMBL612545
 IC50 4.36 4.1833 43860.0 3
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 4.32 4.32 47562.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 1168.0 nM 5.93 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1422.0 nM 5.85 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 4166.0 nM 5.38 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked EC50 = 9200.0 nM 5.04 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
MES-SA/Dx5 IC50 = 13803.84 nM 4.86 Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... 35613553
MES-SA IC50 = 15848.93 nM 4.8 Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... 35613553
A-431 IC50 = 17378.01 nM 4.76 Cytotoxicity against human A-431 cells expressing ABCB1 assessed as cell growth ... 35613553
Unchecked EC50 = 24864.0 nM 4.6 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 43860.0 nM 4.36 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Serine/threonine-protein phosphatase IC50 = 47562.0 nM 4.32 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based bioche... -
A-431 IC50 = 48977.88 nM 4.31 Cytotoxicity against human A-431 cells assessed as cell growth inhibition after ... 35613553
Unchecked IC50 = 67280.0 nM 4.17 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 95760.0 nM 4.02 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
35613553 10.1021/acs.jmedchem.2c00076 Unchecked 2
35613553 10.1021/acs.jmedchem.2c00076 A-431 2
35613553 10.1021/acs.jmedchem.2c00076 MES-SA 1
35613553 10.1021/acs.jmedchem.2c00076 MES-SA/Dx5 1

Data from ChEMBL 36 via Core Engine