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Compound Detail

CHEMBL1259071

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Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)cs3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1259071
Phase Preclinical
Structure Type MOL
InChI Key VSVDMIMYERSROL-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
3.95
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.79
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 C18H21BrFN3OS
MW 426.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.67

Activity Summary

Ki 10 meas. best 8.74
EC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.74 7.0575 1.8 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.77 7.77 17.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.7 5.7 2000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 4.75 4.75 18000.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 4.72 4.72 19000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.47 4.47 34000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.14 4.07 73000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.8 nM 8.74 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in pig cortex membranes 20860381
Unchecked Ki = 6.2 nM 8.21 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cortex membranes 20860381
5-hydroxytryptamine receptor 1A EC50 = 17.0 nM 7.77 Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as i... 20860381
D(4) dopamine receptor Ki = 2000.0 nM 5.7 Displacement of [3H]Spiperone from human dopamine D4.4 receptor 20860381
Unchecked Ki = 2300.0 nM 5.64 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cortex membr... 20860381
Unchecked Ki = 2300.0 nM 5.64 Displacement of [3H]Prazosin from adrenergic alpha2 receptor in pig cortex membr... 20860381
5-hydroxytryptamine receptor 2A Ki = 18000.0 nM 4.75 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20860381
D(3) dopamine receptor Ki = 19000.0 nM 4.72 Displacement of [3H]Spiperone from human dopamine D3 receptor 20860381
D(1A) dopamine receptor Ki = 34000.0 nM 4.47 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig cortex membranes 20860381
D(2) dopamine receptor Ki = 73000.0 nM 4.14 Displacement of [3H]Spiperone from human dopamine D2 long receptor 20860381
D(2) dopamine receptor Ki = 100000.0 nM 4.0 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