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Compound Detail

CHEMBL328415

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Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328415
Phase Preclinical
Structure Type MOL
InChI Key MUVQRHMVRFZUGP-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
6.04
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN2O
MW 392.93
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

Ki 7 meas. best 8.07
IC50 2 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.07 8.07 8.6 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.06 8.06 8.7 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.01 7.79 9.7 2
Unchecked
CHEMBL612545
 Ki 6.62 6.335 242.0 2
Norepinephrine transporter
CHEMBL304
 Ki 5.4 5.4 3990.0 1
Norepinephrine transporter
CHEMBL304
 IC50 5.16 5.16 6980.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.54 4.54 29100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 8.55 nM 8.07 Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... 29227643
Sodium-dependent dopamine transporter IC50 = 8.74 nM 8.06 Inhibitory concentration required to inhibit dopamine transporter DAT was determ... 14711303
Sodium-dependent dopamine transporter Ki = 9.7 nM 8.01 Inhibition of [3H]DA uptake at wild type human DAT expressed in African green mo... 29227643
Sodium-dependent dopamine transporter Ki = 27.0 nM 7.57 Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African gre... 29227643
Unchecked Ki = 242.0 nM 6.62 Inhibition of [3H]WIN5428 uptake at human DAT Y56F mutant expressed in African g... 29227643
Unchecked Ki = 887.0 nM 6.05 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 29227643
Norepinephrine transporter Ki = 3990.0 nM 5.4 Binding affinity towards norepinephrine transporter was determined using [3H]nis... 14711303
Norepinephrine transporter IC50 = 6980.0 nM 5.16 Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine r... 14711303
Sodium-dependent serotonin transporter Ki = 29100.0 nM 4.54 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 29227643

Literature References

PubMed DOI Target Context # Activities
14711303 10.1021/jm030453p Mus musculus 21
14711303 10.1021/jm030453p Rattus norvegicus 4
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent dopamine transporter 3
29227643 10.1021/acs.jmedchem.7b01454 Unchecked 3
14711303 10.1021/jm030453p Norepinephrine transporter 2
14711303 10.1021/jm030453p Sodium-dependent dopamine transporter 1
14711303 10.1021/jm030453p Sodium-dependent serotonin transporter 1
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine