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Compound Detail

CHEMBL296602

INDATRALINE
🧪 Phase II
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🧪 Phase II
CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296602
Name INDATRALINE
Phase Phase II
Structure Type MOL
InChI Key SVFXPTLYMIXFRX-UHFFFAOYSA-N

Known Names

Indatralina Indatraline
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
18
Publications
2
Known Names

Molecular Properties

292.2
MW (Da)
4.79
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product
USAN Stem -traline

Extended Properties

Molecular Formula C16H15Cl2N
MW 292.21
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.23

Activity Summary

Ki 13 meas. best 9.7
IC50 6 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.77 8.92 0.2 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.7 9.7 0.2 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.4 9.1 0.4 3
Norepinephrine transporter
CHEMBL304
 IC50 9.22 8.75 0.6 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 9.1 9.1 0.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 9.0 8.64 1.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.8 8.8 1.6 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.77 8.585 1.7 4
Norepinephrine transporter
CHEMBL304
 Ki 8.24 8.14 5.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.17 nM 9.77 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter Ki = 0.1995 nM 9.7 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 21550808
Sodium-dependent serotonin transporter Ki = 0.4 nM 9.4 Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate me... 15115403
Sodium-dependent serotonin transporter Ki = 0.42 nM 9.38 Binding affinity for serotonin transporter labeled with [125 I]RTI-55 11123996
Norepinephrine transporter IC50 = 0.6 nM 9.22 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter Ki = 0.7943 nM 9.1 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808
Sodium-dependent serotonin transporter IC50 = 1.0 nM 9.0 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent noradrenaline transporter Ki = 1.585 nM 8.8 Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi... 21550808
Sodium-dependent dopamine transporter Ki = 1.7 nM 8.77 Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55 11123996
Sodium-dependent dopamine transporter Ki = 1.7 nM 8.77 Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate mem... 15115403
Sodium-dependent dopamine transporter Ki = 2.0 nM 8.7 Reuptake inhibitory activity against dopamine DA transporter 15115403
Sodium-dependent serotonin transporter Ki = 3.0 nM 8.52 Reuptake inhibitory activity against Serotonin transporter 15115403
Sodium-dependent serotonin transporter IC50 = 5.2 nM 8.28 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 5.3 nM 8.28 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter Ki = 5.8 nM 8.24 Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetin... 11123996
Norepinephrine transporter Ki = 6.0 nM 8.22 Displacement of from norepinephrine transporter of frozen rat caudate membranes 15115403
Sodium-dependent dopamine transporter Ki = 7.943 nM 8.1 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter IC50 = 8.6 nM 8.07 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter Ki = 11.0 nM 7.96 Reuptake inhibitory activity against NE transporter 15115403

Literature References

PubMed DOI Target Context # Activities
2999402 10.1021/jm00150a012 Sodium-dependent serotonin transporter 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
2999402 10.1021/jm00150a012 Mus musculus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
15115403 10.1021/jm0305873 Norepinephrine transporter 2
15115403 10.1021/jm0305873 Sodium-dependent serotonin transporter 2
15115403 10.1021/jm0305873 Sodium-dependent dopamine transporter 2
2999402 10.1021/jm00150a012 Norepinephrine transporter 2
2999402 10.1021/jm00150a012 Sodium-dependent dopamine transporter 2
11123996 10.1021/jm000329v Norepinephrine transporter 1
11123996 10.1021/jm000329v Sodium-dependent serotonin transporter 1
11123996 10.1021/jm000329v Sodium-dependent dopamine transporter 1
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent serotonin transporter 1
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent noradrenaline transporter 1
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent dopamine transporter 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine