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Compound Detail

CHEMBL317488

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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317488
Phase Preclinical
Structure Type BOTH
InChI Key NOOJLZTTWSNHOX-UWVGGRQHSA-N
3
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
-1.13
ALogP
4
HBA
4
HBD
113.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H24N4O3
MW 284.36
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.34

Activity Summary

Ki 16 meas. best 10.4
EC50 2 meas. best 7.63
IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 10.4 8.655 0.0 8
D(2) dopamine receptor
CHEMBL3998
 Ki 10.4 8.655 0.0 8
D(2) dopamine receptor
CHEMBL217
 EC50 7.63 7.2 23.6 2
CCRF-CEM
CHEMBL382
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.04 nM 10.4 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.04 nM 10.4 Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 1 uM) ... 9357526
D(2) dopamine receptor Ki = 0.06 nM 10.22 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.06 nM 10.22 Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 1 uM) ... 9357526
D(2) dopamine receptor Ki = 0.09 nM 10.05 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor Ki = 0.09 nM 10.05 Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high a... 9357526
D(2) dopamine receptor Ki = 0.13 nM 9.89 Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high ... 9357526
D(2) dopamine receptor Ki = 0.13 nM 9.89 Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N... 10052970
D(2) dopamine receptor EC50 = 23.64 nM 7.63 Positive allosteric modulator activity at human dopamine D2 receptor expressed i... 38116429
D(2) dopamine receptor Ki = 60.0 nM 7.22 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 60.1 nM 7.22 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 60.0 nM 7.22 Inhibitory constant of compound in presence of Gpp(NH)p calculated for the low a... 9357526
D(2) dopamine receptor Ki = 60.1 nM 7.22 Inhibitory constant of compound in absence of Gpp(NH)p (Pre treated with 1 uM) c... 9357526
D(2) dopamine receptor Ki = 73.2 nM 7.13 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 73.2 nM 7.13 Inhibitory constant of compound in absence of Gpp(NH)p calculated for the low af... 9357526
D(2) dopamine receptor Ki = 78.0 nM 7.11 Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-... 10052970
D(2) dopamine receptor Ki = 78.0 nM 7.11 Percentage of receptor in the high affinity form for the compound to Dopamine re... 9357526
D(2) dopamine receptor EC50 = 170.0 nM 6.77 Positive allosteric modulation of human D2 receptor expressed in CHO cells asses... 33861612
CCRF-CEM IC50 = 2600.0 nM 5.58 In vitro cytotoxic activity against CCRF-CEM human lymphoblastoid cells in cultu... -

Literature References

PubMed DOI Target Context # Activities
9357526 10.1021/jm970328b D(2) dopamine receptor 20
10052970 10.1021/jm980525q D(2) dopamine receptor 20
23353749 10.1016/j.ejmech.2012.12.041 Rattus norvegicus 8
23433 10.1021/jm00200a004 Mus musculus 6
2876104 10.1021/jm00160a052 Dopamine receptor 6
38116429 10.1021/acsmedchemlett.3c00264 D(2) dopamine receptor 5
3712386 10.1021/jm00156a012 Mus musculus 3
15588094 10.1021/jm049484q D(2) dopamine receptor 3
3712386 10.1021/jm00156a012 Rattus norvegicus 3
2876103 10.1021/jm00160a051 Unchecked 3
16392815 10.1021/jm050644n D(2) dopamine receptor 2
24013414 10.1016/j.ejmech.2013.08.001 D(2) dopamine receptor 2
33861612 10.1021/acs.jmedchem.1c00252 D(2) dopamine receptor 2
8103113 10.1021/jm00068a013 Dopamine receptor 1
38116429 10.1021/acsmedchemlett.3c00264 No relevant target 1
8093736 10.1021/jm00054a010 Dopamine receptor 1
17341060 10.1021/jm061445m ADMET 1
1971310 10.1021/jm00168a045 D(2) dopamine receptor 1
- 10.1016/0960-894X(96)00451-9 CCRF-CEM 1
10476867 10.1016/s0960-894x(99)00386-8 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine