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Compound Detail

CHEMBL3597636

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O=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597636
Phase Preclinical
Structure Type MOL
InChI Key KRUWNGHFXJBYSG-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.69
ALogP
5
HBA
2
HBD
68.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O2
MW 454.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

Ki 5 meas. best 8.62
EC50 3 meas. best 7.89
IC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.62 8.62 2.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.44 8.44 3.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.05 8.05 9.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.89 7.89 13.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.77 7.77 17.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.36 7.36 44.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.14 7.14 72.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.7 6.7 200.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.59 6.59 258.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 2.4 nM 8.62 Displacement of [125I]DOI from 5HT2A receptor (unknown origin) 26203768
D(3) dopamine receptor Ki = 3.63 nM 8.44 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown ... 26203768
5-hydroxytryptamine receptor 1A Ki = 9.0 nM 8.05 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) 26203768
D(3) dopamine receptor EC50 = 13.0 nM 7.89 Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed a... 26203768
5-hydroxytryptamine receptor 1A EC50 = 17.0 nM 7.77 Agonist activity at 5HT1A receptor (unknown origin) by [35S]GTPgammaS binding as... 26203768
5-hydroxytryptamine receptor 2C Ki = 44.0 nM 7.36 Displacement of [125I]DOI from 5HT2C receptor (unknown origin) 26203768
D(3) dopamine receptor IC50 = 72.0 nM 7.14 Antagonist activity at human dopamine D3 receptor expressed in CHO cells assesse... 26203768
D(2) dopamine receptor EC50 = 200.0 nM 6.7 Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed a... 26203768
D(2) dopamine receptor Ki = 258.0 nM 6.59 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown ... 26203768
D(2) dopamine receptor IC50 = 720.0 nM 6.14 Antagonist activity at human dopamine D2 receptor expressed in CHO cells assesse... 26203768

Literature References

PubMed DOI Target Context # Activities
26203768 10.1021/acs.jmedchem.5b00776 D(2) dopamine receptor 4
26203768 10.1021/acs.jmedchem.5b00776 D(3) dopamine receptor 4
26203768 10.1021/acs.jmedchem.5b00776 5-hydroxytryptamine receptor 1A 3
26203768 10.1021/acs.jmedchem.5b00776 Unchecked 1
26203768 10.1021/acs.jmedchem.5b00776 5-hydroxytryptamine receptor 2A 1
26203768 10.1021/acs.jmedchem.5b00776 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine