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Compound Detail

CHEMBL1259241

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Cc1ccc(CNCC2(F)CCN(C(=O)c3csc4ccccc34)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1259241
Phase Preclinical
Structure Type MOL
InChI Key TXTILBTZVJQWSG-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.34
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.70
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 C22H24FN3OS
MW 397.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

Ki 10 meas. best 9.07
EC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.07 7.26 0.9 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.0 8.0 10.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.34 6.34 460.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.06 5.06 8700.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.7 4.485 20000.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 4.66 4.66 22000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.86 nM 9.07 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in pig cortex membranes 20860381
Unchecked Ki = 2.7 nM 8.57 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cortex membranes 20860381
5-hydroxytryptamine receptor 1A EC50 = 10.0 nM 8.0 Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as i... 20860381
D(4) dopamine receptor Ki = 460.0 nM 6.34 Displacement of [3H]Spiperone from human dopamine D4.4 receptor 20860381
Unchecked Ki = 2000.0 nM 5.7 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cortex membr... 20860381
Unchecked Ki = 2000.0 nM 5.7 Displacement of [3H]Prazosin from adrenergic alpha2 receptor in pig cortex membr... 20860381
D(3) dopamine receptor Ki = 8700.0 nM 5.06 Displacement of [3H]Spiperone from human dopamine D3 receptor 20860381
D(2) dopamine receptor Ki = 20000.0 nM 4.7 Displacement of [3H]Spiperone from human dopamine D2 long receptor 20860381
5-hydroxytryptamine receptor 2A Ki = 22000.0 nM 4.66 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20860381
D(1A) dopamine receptor Ki = 45000.0 nM 4.35 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig cortex membranes 20860381
D(2) dopamine receptor Ki = 54000.0 nM 4.27 Displacement of [3H]Spiperone from human dopamine D2 short receptor 20860381

Literature References

PubMed DOI Target Context # Activities
20860381 10.1021/jm100835q Unchecked 4
20860381 10.1021/jm100835q 5-hydroxytryptamine receptor 1A 2
20860381 10.1021/jm100835q D(2) dopamine receptor 2
20860381 10.1021/jm100835q 5-hydroxytryptamine receptor 2A 1
20860381 10.1021/jm100835q D(1A) dopamine receptor 1
20860381 10.1021/jm100835q D(3) dopamine receptor 1
20860381 10.1021/jm100835q D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine