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Compound Detail

CHEMBL4471755

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COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(OC)cc56)C4)c2=O)CCCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471755
Phase Preclinical
Structure Type MOL
InChI Key FMIGXIISTXPFJX-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

556.7
MW (Da)
5.17
ALogP
7
HBA
1
HBD
81.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N4O4
MW 556.71
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.76

Activity Summary

Ki 6 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.28 7.28 52.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.23 7.23 59.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.34 6.34 452.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.26 6.26 546.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.92 5.92 1191.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.74 5.74 1802.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 52.0 nM 7.28 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cel... 31325785
Sodium-dependent serotonin transporter Ki = 59.0 nM 7.23 Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 ... 31325785
5-hydroxytryptamine receptor 6 Ki = 452.0 nM 6.34 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells incubat... 31325785
5-hydroxytryptamine receptor 7 Ki = 546.0 nM 6.26 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK cells incuba... 31325785
5-hydroxytryptamine receptor 2A Ki = 1191.0 nM 5.92 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cel... 31325785
D(2) dopamine receptor Ki = 1802.0 nM 5.74 Displacement of [3H]-raclopride from human D2 receptor expressed in HEK cells in... 31325785

Literature References

PubMed DOI Target Context # Activities
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 1A 1
31325785 10.1016/j.ejmech.2019.07.027 Sodium-dependent serotonin transporter 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 2A 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 6 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 7 1
31325785 10.1016/j.ejmech.2019.07.027 D(2) dopamine receptor 1
31325785 10.1016/j.ejmech.2019.07.027 ADMET 1

Data from ChEMBL 36 via Core Engine