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Compound Detail

CHEMBL7927

FAUC 113
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Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7927
Name FAUC 113
Phase Preclinical
Structure Type MOL
InChI Key XVPRVMIFXXOEFR-UHFFFAOYSA-N
13
Targets
57
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.31
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClN4
MW 326.83
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.10

Activity Summary

Ki 53 meas. best 8.7
EC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.7 8.5238 2.0 8
D(4) dopamine receptor
CHEMBL3361
 Ki 8.59 8.55 2.6 2
Unchecked
CHEMBL612545
 Ki 8.44 7.2875 3.6 4
D(4) dopamine receptor
CHEMBL219
 EC50 7.92 7.86 12.0 2
Homo sapiens
CHEMBL372
 EC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 EC50 7.92 7.92 12.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 6.62 6.62 240.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.42 6.42 380.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.85 5.85 1400.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.66 5.475 2200.0 16
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.55 5.235 2800.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.41 5.3145 3890.4 11
D(2) dopamine receptor
CHEMBL3998
 Ki 5.33 5.33 4700.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.92 4.92 12000.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 4.92 4.92 12000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.0 nM 8.7 Binding affinity evaluated for the displacement of [3H]spiperone against human d... 9990464
D(4) dopamine receptor Ki = 2.291 nM 8.64 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(4) dopamine receptor Ki = 2.6 nM 8.59 Binding affinity to dopamine D4 receptor in Wistar rat brain slices 22039961
D(4) dopamine receptor Ki = 3.1 nM 8.51 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
D(4) dopamine receptor Ki = 3.1 nM 8.51 In vitro binding affinity at human cloned dopamine receptor D4 stably expressed ... 11844688
D(4) dopamine receptor Ki = 3.1 nM 8.51 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 3.1 nM 8.51 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells ass... 33422983
Unchecked Ki = 3.6 nM 8.44 Inhibition of human dopamine D4.4 receptor 28489950
D(4) dopamine receptor Ki = 3.6 nM 8.44 Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spip... 11495580
D(4) dopamine receptor Ki = 3.6 nM 8.44 Binding affinity for Dopamine receptor D4 15689154
D(4) dopamine receptor Ki = 3.6 nM 8.44 Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... 16789750
Unchecked Ki = 5.8 nM 8.24 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
Homo sapiens EC50 = 12.0 nM 7.92 Intrinsic activity which is established by measuring the stimulation of mitogene... 11495580
Unchecked EC50 = 12.0 nM 7.92 Agonist activity at rat dopamine D4.2 receptor expressed in CHO10001A cells asse... 18307287
D(4) dopamine receptor EC50 = 12.0 nM 7.92 Tested for the effective concentration against CHO 10001 cells in human D4.2 rec... 11844688
D(4) dopamine receptor EC50 = 16.0 nM 7.8 Effective concentration of compound required against human Dopamine D4.2 recepto... 12113813
Unchecked Ki = 240.0 nM 6.62 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
Adrenergic receptor alpha-1 Ki = 240.0 nM 6.62 Displacement of [3H]prazosin from porcine Adrenergic alpha-1 receptor in porcine... 16789750
5-hydroxytryptamine receptor 2A Ki = 380.0 nM 6.42 Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes 18307287
5-hydroxytryptamine receptor 2A Ki = 380.0 nM 6.42 Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane 16789750

Literature References

PubMed DOI Target Context # Activities
18307287 10.1021/jm701375u Unchecked 8
11844688 10.1016/s0960-894x(01)00814-9 D(4) dopamine receptor 3
12113813 10.1016/s0960-894x(02)00316-5 D(4) dopamine receptor 3
11495580 10.1021/jm015522j D(2) dopamine receptor 2
16789750 10.1021/jm060166w D(2) dopamine receptor 2
18307287 10.1021/jm701375u D(2) dopamine receptor 2
11844688 10.1016/s0960-894x(01)00814-9 D(2) dopamine receptor 2
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 2
12113813 10.1016/s0960-894x(02)00316-5 D(2) dopamine receptor 2
11495580 10.1021/jm015522j Homo sapiens 2
12113813 10.1016/s0960-894x(02)00316-5 D(1A) dopamine receptor 1
12113813 10.1016/s0960-894x(02)00316-5 5-hydroxytryptamine receptor 1A 1
12113813 10.1016/s0960-894x(02)00316-5 5-hydroxytryptamine receptor 2A 1
9990464 10.1016/s0960-894x(98)00692-1 D(1A) dopamine receptor 1
9990464 10.1016/s0960-894x(98)00692-1 D(2) dopamine receptor 1
9990464 10.1016/s0960-894x(98)00692-1 D(3) dopamine receptor 1
11312915 10.1021/jm001055e D(4) dopamine receptor 1
11844688 10.1016/s0960-894x(01)00814-9 D(1A) dopamine receptor 1
11495580 10.1021/jm015522j D(4) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine