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Compound Detail

CHEMBL3597649

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COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597649
Phase Preclinical
Structure Type MOL
InChI Key FKBRVKLQNBDXPE-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
2.55
ALogP
6
HBA
2
HBD
77.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O3
MW 434.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

Ki 5 meas. best 7.47
EC50 2 meas. best 9.02
IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 9.02 9.02 0.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.47 7.47 33.8 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.33 7.33 47.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.17 7.17 68.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 6.47 6.47 340.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.46 6.46 350.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.04 6.04 915.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 0.95 nM 9.02 Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed a... 26203768
D(3) dopamine receptor Ki = 33.8 nM 7.47 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown ... 26203768
D(3) dopamine receptor IC50 = 47.0 nM 7.33 Antagonist activity at human dopamine D3 receptor expressed in CHO cells assesse... 26203768
5-hydroxytryptamine receptor 1A Ki = 68.0 nM 7.17 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) 26203768
5-hydroxytryptamine receptor 1A EC50 = 340.0 nM 6.47 Agonist activity at 5HT1A receptor (unknown origin) by [35S]GTPgammaS binding as... 26203768
5-hydroxytryptamine receptor 2A Ki = 350.0 nM 6.46 Displacement of [125I]DOI from 5HT2A receptor (unknown origin) 26203768
D(2) dopamine receptor Ki = 915.0 nM 6.04 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown ... 26203768
5-hydroxytryptamine receptor 2C Ki = 1800.0 nM 5.75 Displacement of [125I]DOI from 5HT2C receptor (unknown origin) 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