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Compound Detail

CHEMBL3359239

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Cc1nc(-c2ccc(Cl)cc2)nc(OCCCN2CCCCC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359239
Phase Preclinical
Structure Type MOL
InChI Key MSFUOAXHQLXDAO-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
5.01
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23Cl2N3O
MW 380.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.60

Activity Summary

Ki 4 meas. best 8.97
IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.97 8.97 1.1 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.96 8.96 1.1 1
Unchecked
CHEMBL612545
 Ki 5.85 5.85 1425.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.16 5.16 6980.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3295.31 ng.hr.mL-1 Rattus norvegicus
AUC 54672.61 ng.hr.mL-1 Rattus norvegicus
AUC 3686.17 ng.hr.mL-1 Rattus norvegicus
AUC 55393.45 ng.hr.mL-1 Rattus norvegicus
Cmax 7261.45 ng/kg Rattus norvegicus
Cmax 17394.9 ng/kg Rattus norvegicus
F 75.1 % Rattus norvegicus
T1/2 10.57 hr Rattus norvegicus
T1/2 3.81 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.06 nM 8.97 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley gui... 25420090
Sigma non-opioid intracellular receptor 1 Ki = 1.1 nM 8.96 Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expr... 30904383
Unchecked Ki = 1425.0 nM 5.85 Displacement of [3H]-DTG from sigma-2 receptor in Dunkin Hartley guinea pig brai... 25420090
Unchecked Ki = 1425.0 nM 5.85 Displacement of [3H]-DTG from sigma2 receptor in guinea pig brain membranes afte... 30904383
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6980.0 nM 5.16 Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique 25420090

Literature References

PubMed DOI Target Context # Activities
25420090 10.1021/jm501207r Rattus norvegicus 18
25420090 10.1021/jm501207r Mus musculus 8
25420090 10.1021/jm501207r Unchecked 2
25420090 10.1021/jm501207r Sigma non-opioid intracellular receptor 1 2
30904383 10.1016/j.bmc.2019.03.030 Sigma non-opioid intracellular receptor 1 1
30904383 10.1016/j.bmc.2019.03.030 Unchecked 1
25420090 10.1021/jm501207r Transient receptor potential cation channel subfamily V member 1 1
25420090 10.1021/jm501207r Sodium channel protein type 9 subunit alpha 1
25420090 10.1021/jm501207r Cannabinoid receptor 2 1
25420090 10.1021/jm501207r Cannabinoid receptor 1 1
25420090 10.1021/jm501207r Mu-type opioid receptor 1
25420090 10.1021/jm501207r Glutamate NMDA receptor 1
25420090 10.1021/jm501207r Adrenergic receptor alpha-2 1
25420090 10.1021/jm501207r Adrenergic receptor alpha-1 1
25420090 10.1021/jm501207r Histamine H3 receptor 1
25420090 10.1021/jm501207r Histamine H1 receptor 1
25420090 10.1021/jm501207r Norepinephrine transporter 1
25420090 10.1021/jm501207r Sodium-dependent serotonin transporter 1
25420090 10.1021/jm501207r 5-hydroxytryptamine receptor 2A 1
25420090 10.1021/jm501207r 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine