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Compound Detail

CHEMBL98241

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C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98241
Phase Preclinical
Structure Type MOL
InChI Key WCWNYVYNQAPOOX-OAHLLOKOSA-N
16
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
3.32
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28F3N3O2
MW 423.48
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.84

Activity Summary

Ki 24 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.89 8.86 1.3 3
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 8.85 8.85 1.4 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.31 7.31 49.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.23 7.23 59.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 6.92 6.92 120.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.92 6.92 120.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.78 6.76 165.0 3
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 6.77 6.77 170.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.54 5.6875 290.0 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.52 6.415 300.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.24 6.24 580.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.08 6.08 840.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.01 6.01 970.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.58 5.58 2600.0 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 5.23 5.23 5900.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 1.3 nM 8.89 Binding affinity for human Alpha-1D adrenergic receptor 15828846
Alpha-1D adrenergic receptor Ki = 1.3 nM 8.89 Binding affinity towards human Alpha-1D adrenergic receptor 11354357
Alpha-1D adrenergic receptor Ki = 1.4 nM 8.85 Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr... 12519065
Alpha-1D adrenergic receptor Ki = 1.6 nM 8.8 In vitro binding affinity at human Alpha-1D adrenergic receptor. 12825930
D(4) dopamine receptor Ki = 49.0 nM 7.31 Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expres... 12519065
D(3) dopamine receptor Ki = 59.0 nM 7.23 Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine rece... 12519065
5-hydroxytryptamine receptor 2A Ki = 120.0 nM 6.92 Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta... 12519065
D(3) dopamine receptor Ki = 120.0 nM 6.92 Binding affinity for rat Dopamine receptor D3 15828846
Alpha-1B adrenergic receptor Ki = 165.0 nM 6.78 Binding affinity towards human Alpha-1B adrenergic receptor 11354357
Alpha-1B adrenergic receptor Ki = 165.0 nM 6.78 Binding affinity for human Alpha-1B adrenergic receptor 15828846
Alpha-1B adrenergic receptor Ki = 170.0 nM 6.77 Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ... 12519065
Alpha-1B adrenergic receptor Ki = 191.0 nM 6.72 In vitro binding affinity at human Alpha-1B adrenergic receptor. 12825930
Alpha-1A adrenergic receptor Ki = 290.0 nM 6.54 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Alpha-1A adrenergic receptor Ki = 294.0 nM 6.53 In vitro binding affinity at human Alpha-1A adrenergic receptor. 12825930
5-hydroxytryptamine receptor 1A Ki = 300.0 nM 6.52 Binding affinity for human 5-hydroxytryptamine 1A receptor 15828846
5-hydroxytryptamine receptor 1A Ki = 490.0 nM 6.31 Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
D(2) dopamine receptor Ki = 580.0 nM 6.24 Binding affinity for human Dopamine receptor D2 15828846
Adrenergic receptor alpha-1 Ki = 840.0 nM 6.08 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... 12519065
D(2) dopamine receptor Ki = 970.0 nM 6.01 Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece... 12519065
5-hydroxytryptamine receptor 2C Ki = 2600.0 nM 5.58 Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C recepto... 12519065

Literature References

PubMed DOI Target Context # Activities
16033273 10.1021/jm0408969 Unchecked 3
11354357 10.1016/s0960-894x(01)00159-7 Alpha-1A adrenergic receptor 3
11354357 10.1016/s0960-894x(01)00159-7 Alpha-1D adrenergic receptor 2
12519065 10.1021/jm020938y Alpha-1D adrenergic receptor 1
15828846 10.1021/jm0491391 D(3) dopamine receptor 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2C 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2A 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1B 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1A 1
12519065 10.1021/jm020938y D(4) dopamine receptor 1
12519065 10.1021/jm020938y D(3) dopamine receptor 1
12519065 10.1021/jm020938y D(2) dopamine receptor 1
12519065 10.1021/jm020938y D(1A) dopamine receptor 1
12519065 10.1021/jm020938y Alpha-1B adrenergic receptor 1
12519065 10.1021/jm020938y Alpha-1A adrenergic receptor 1
12519065 10.1021/jm020938y Adrenergic receptor alpha-1 1
12825930 10.1021/jm0307741 Adrenergic receptor alpha-1 1
12825930 10.1021/jm0307741 Alpha-1D adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1B adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine