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Compound Detail

CHEMBL1812744

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Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812744
Phase Preclinical
Structure Type MOL
InChI Key ZONWPEAFLDQJPL-KKXYHZGYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
5.57
ALogP
2
HBA
1
HBD
31.9
PSA (Ų)
0.63
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN3
MW 379.94
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.52

Activity Summary

IC50 6 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.14 8.14 7.3 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.72 7.72 19.0 1
Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4
CHEMBL3885595
 IC50 6.24 6.24 570.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.75 5.75 1800.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 5.37 5.37 4300.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 7.3 nM 8.14 Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Sodium-dependent noradrenaline transporter IC50 = 19.0 nM 7.72 Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 IC50 = 570.0 nM 6.24 Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHS... 21058665
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 1800.0 nM 5.75 Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as i... 21058665
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 4300.0 nM 5.37 Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as i... 21058665
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 4700.0 nM 5.33 Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE6... 21058665

Literature References

PubMed DOI Target Context # Activities
21058665 10.1021/jm100994w Mus musculus 5
21058665 10.1021/jm100994w Unchecked 4
21058665 10.1021/jm100994w Acetylcholine receptor; alpha1/beta1/delta/gamma 2
21058665 10.1021/jm100994w Neuronal acetylcholine receptor; alpha4/beta4 2
21058665 10.1021/jm100994w Neuronal acetylcholine receptor; alpha4/beta2 2
21058665 10.1021/jm100994w Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 2
21058665 10.1021/jm100994w Sodium-dependent serotonin transporter 1
21058665 10.1021/jm100994w Sodium-dependent noradrenaline transporter 1
21058665 10.1021/jm100994w Sodium-dependent dopamine transporter 1
21058665 10.1021/jm100994w Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine