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Compound Detail

CHEMBL451500

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COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451500
Phase Preclinical
Structure Type MOL
InChI Key ILYANWOXFYOOPX-TUUXNKATSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

635.8
MW (Da)
6.70
ALogP
7
HBA
1
HBD
81.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H50FN3O5
MW 635.82
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -0.23

Activity Summary

Ki 5 meas. best 8.92
IC50 3 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 Ki 8.92 8.92 1.2 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.71 6.71 194.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.71 6.71 194.0 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 Ki 6.3 6.3 500.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.27 5.27 5340.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.27 5.27 5340.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.13 5.13 7441.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.13 5.13 7441.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D Ki = 1.2 nM 8.92 Inhibition of human recombinant PDE4D3 19256502
Sodium-dependent serotonin transporter IC50 = 194.0 nM 6.71 Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 ce... 19256502
Sodium-dependent serotonin transporter Ki = 194.0 nM 6.71 Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel... 19256502
3',5'-cyclic-AMP phosphodiesterase 4B Ki = 500.0 nM 6.3 Inhibition of human recombinant PDE4B3 assessed as inhibition of cAMP hydrolysis 19256502
Sodium-dependent dopamine transporter IC50 = 5340.0 nM 5.27 Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cell... 19256502
Sodium-dependent dopamine transporter Ki = 5340.0 nM 5.27 Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cell... 19256502
Sodium-dependent noradrenaline transporter IC50 = 7441.0 nM 5.13 Displacement of [3H]norepinephrine from human recombinant NET expressed in HEK29... 19256502
Sodium-dependent noradrenaline transporter Ki = 7441.0 nM 5.13 Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell... 19256502

Literature References

PubMed DOI Target Context # Activities
19256502 10.1021/jm8010993 Sodium-dependent dopamine transporter 2
19256502 10.1021/jm8010993 Sodium-dependent serotonin transporter 2
19256502 10.1021/jm8010993 Sodium-dependent noradrenaline transporter 2
19256502 10.1021/jm8010993 3',5'-cyclic-AMP phosphodiesterase 4D 1
19256502 10.1021/jm8010993 3',5'-cyclic-AMP phosphodiesterase 4B 1
19256502 10.1021/jm8010993 3',5'-cyclic-AMP phosphodiesterase 4A 1
19256502 10.1021/jm8010993 ADMET 1
19256502 10.1021/jm8010993 Liver microsomes 1

Data from ChEMBL 36 via Core Engine