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Compound Detail

CHEMBL7549

PRECLAMOL
🧪 Phase II
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🧪 Phase II
CCCN1CCC[C@@H](c2cccc(O)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7549
Name PRECLAMOL
Phase Phase II
Structure Type MOL
InChI Key HTSNFXAICLXZMA-CYBMUJFWSA-N

Known Names

(-)-3ppp Preclamol
10
Targets
40
Activities
3
Assay Types
3
PK Parameters
20
Publications
2
Known Names

Molecular Properties

219.3
MW (Da)
2.98
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C14H21NO
MW 219.33
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.55

Activity Summary

Ki 25 meas. best 8.1
EC50 8 meas. best 8.01
IC50 7 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.1 7.415 8.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.07 7.3371 8.5 7
D(3) dopamine receptor
CHEMBL234
 EC50 8.01 7.65 9.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.8 7.8 16.0 1
D(2) dopamine receptor
CHEMBL339
 EC50 7.72 7.72 19.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.67 6.9725 21.4 4
D(3) dopamine receptor
CHEMBL234
 Ki 7.6 7.24 25.0 4
D(2) dopamine receptor
CHEMBL3998
 Ki 7.28 6.04 52.0 4
D(2) dopamine receptor
CHEMBL339
 IC50 7.26 6.33 55.0 5
D(4) dopamine receptor
CHEMBL219
 EC50 7.22 7.22 60.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 6.81 6.795 154.9 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.79 6.4267 163.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.63 6.63 234.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.49 5.49 3270.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.1 5.1 8000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 372.0 nM Homo sapiens
Ke 362.0 nM Homo sapiens
Ke 383.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 8.0 nM 8.1 Binding affinity for dopamine D2-D3 like receptor labelled with [3H]YM-09151-2 i... 11206464
D(2) dopamine receptor Ki = 8.5 nM 8.07 In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp... 8064801
D(2) dopamine receptor Ki = 9.0 nM 8.05 Binding affinity of compound measured using [3H]spiperone for the cloned human d... 12161137
D(3) dopamine receptor EC50 = 9.8 nM 8.01 Effective concentration required for agonistic activity against human D3 recepto... 12161137
D(4) dopamine receptor Ki = 16.0 nM 7.8 Binding affinity of compound measured using [3H]spiperone for the cloned human d... 12161137
D(2) dopamine receptor Ki = 17.4 nM 7.76 Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity s... 20155917
D(2) dopamine receptor EC50 = 19.0 nM 7.72 Effective concentration required for agonistic activity against rat D2 long rece... 12161137
D(2) dopamine receptor EC50 = 19.0 nM 7.72 Effective concentration required for agonistic activity against rat D2 short rec... 12161137
D(2) dopamine receptor Ki = 21.4 nM 7.67 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
D(3) dopamine receptor Ki = 25.0 nM 7.6 Binding affinity of compound measured using [3H]-spiperone for the cloned human ... 12161137
D(3) dopamine receptor Ki = 25.12 nM 7.6 Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3... 15801839
D(2) dopamine receptor Ki = 27.0 nM 7.57 Binding affinity of compound measured using [3H]spiperone for the cloned human d... 12161137
D(2) dopamine receptor Ki = 39.0 nM 7.41 Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells... 8064801
D(3) dopamine receptor EC50 = 51.9 nM 7.29 Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS b... 26555041
D(2) dopamine receptor Ki = 52.0 nM 7.28 Binding affinity of compound against Dopamine receptor D2 was measured using [3H... 12161137
D(2) dopamine receptor IC50 = 55.0 nM 7.26 In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striata... 1968512
D(4) dopamine receptor EC50 = 60.0 nM 7.22 Effective concentration required for agonistic activity against human D4.2 recep... 12161137
D(2) dopamine receptor Ki = 86.0 nM 7.07 In vitro affinity against dopamine receptor D2 using [3H]DP-5,6-ADTN radioligand... 3761308
D(2) dopamine receptor Ki = 100.0 nM 7.0 Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga... 8064801
D(3) dopamine receptor Ki = 132.0 nM 6.88 Binding affinity to human dopamine D3 receptor 29631959

Literature References

PubMed DOI Target Context # Activities
3761308 10.1021/jm00160a016 Rattus norvegicus 19
1968512 10.1021/jm00165a020 Rattus norvegicus 11
6086923 10.1021/jm00374a016 Rattus norvegicus 11
8064801 10.1021/jm00043a013 Rattus norvegicus 7
26555041 10.1021/acs.jmedchem.5b01031 D(2) dopamine receptor 7
3806591 10.1021/jm00384a024 Rattus norvegicus 5
12161137 10.1016/s0960-894x(02)00390-6 D(2) dopamine receptor 5
20155917 10.1021/jm901689v D(2) dopamine receptor 4
9435894 10.1021/jm9703653 D(2) dopamine receptor 3
8064801 10.1021/jm00043a013 D(2) dopamine receptor 3
9836610 10.1021/jm9708700 D(2) dopamine receptor 3
11206464 10.1016/s0960-894x(00)00633-8 Unchecked 2
1968512 10.1021/jm00165a020 D(2) dopamine receptor 2
7636874 10.1021/jm00016a015 Rattus norvegicus 2
2824773 10.1021/jm00395a002 D(2) dopamine receptor 2
12161137 10.1016/s0960-894x(02)00390-6 D(4) dopamine receptor 2
3761309 10.1021/jm00160a017 Rattus norvegicus 2
3761309 10.1021/jm00160a017 Dopamine receptor 2
12161137 10.1016/s0960-894x(02)00390-6 D(3) dopamine receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine