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Compound Detail

CHEMBL196514

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C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196514
Phase Preclinical
Structure Type MOL
InChI Key SDAMYSWGWHXMRT-MRXNPFEDSA-N

Known Names

SLV-314
12
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
1
Known Names

Molecular Properties

422.5
MW (Da)
3.78
ALogP
4
HBA
2
HBD
60.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27FN4O2
MW 422.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

Ki 13 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.7 9.7 0.2 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.6 9.6 0.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 9.3 9.3 0.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 9.1 8.63 0.8 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 9.0 9.0 1.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.8 8.8 1.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.1 8.1 7.9 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.8 7.8 15.8 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.7 7.7 19.9 1
Histamine H1 receptor
CHEMBL3943
 Ki 6.9 6.9 125.9 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.2 nM 9.7 In vitro inhibitory constant against [3H]paroxetine binding to rat frontal corte... 16250644
Sodium-dependent serotonin transporter Ki = 0.2512 nM 9.6 Displacement of [3H]paraxetine from human 5HT transporter expressed in HEK293 ce... 17880057
D(3) dopamine receptor Ki = 0.5012 nM 9.3 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 17880057
D(2) dopamine receptor Ki = 0.7943 nM 9.1 Displacement of [3H]spiperone from human dopamine D2 receptor short form express... 17880057
5-hydroxytryptamine receptor 2B Ki = 1.0 nM 9.0 Displacement of [3H]LSD from 5HT2B receptor expressed in CHO cells 17880057
D(4) dopamine receptor Ki = 1.585 nM 8.8 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 17880057
5-hydroxytryptamine receptor 1A Ki = 5.012 nM 8.3 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells 17880057
D(2) dopamine receptor Ki = 6.9 nM 8.16 In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 ... 16250644
5-hydroxytryptamine receptor 7 Ki = 7.943 nM 8.1 Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells 17880057
Adrenergic receptor alpha-1 Ki = 15.85 nM 7.8 Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cerebral cor... 17880057
5-hydroxytryptamine receptor 2A Ki = 19.95 nM 7.7 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells 17880057
Histamine H1 receptor Ki = 125.89 nM 6.9 Displacement of [3H]pyrilamine from histaminergic H1 receptor guinea pig cerebel... 17880057
5-hydroxytryptamine receptor 2C Ki = 199.53 nM 6.7 Displacement of [3H]mesulergine from 5HT2C receptor expressed in CHO cells 17880057

Literature References

PubMed DOI Target Context # Activities
16250644 10.1021/jm050148z Sodium-dependent serotonin transporter 2
16250644 10.1021/jm050148z D(2) dopamine receptor 2
17880057 10.1021/jm070516u Histamine H1 receptor 1
17880057 10.1021/jm070516u Adrenergic receptor alpha-2 1
17880057 10.1021/jm070516u Adrenergic receptor alpha-1 1
17880057 10.1021/jm070516u Muscarinic acetylcholine receptor M4 1
17880057 10.1021/jm070516u Muscarinic acetylcholine receptor M1 1
17880057 10.1021/jm070516u Sodium-dependent serotonin transporter 1
17880057 10.1021/jm070516u 5-hydroxytryptamine receptor 7 1
17880057 10.1021/jm070516u 5-hydroxytryptamine receptor 6 1
17880057 10.1021/jm070516u Serotonin 3 (5-HT3) receptor 1
17880057 10.1021/jm070516u 5-hydroxytryptamine receptor 2C 1
17880057 10.1021/jm070516u 5-hydroxytryptamine receptor 2B 1
17880057 10.1021/jm070516u 5-hydroxytryptamine receptor 2A 1
17880057 10.1021/jm070516u 5-hydroxytryptamine receptor 1A 1
17880057 10.1021/jm070516u D(4) dopamine receptor 1
17880057 10.1021/jm070516u D(3) dopamine receptor 1
17880057 10.1021/jm070516u D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine