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Compound Detail

CHEMBL3597643

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O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597643
Phase Preclinical
Structure Type MOL
InChI Key PVDOYAVBGNHRBV-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
4.65
ALogP
3
HBA
2
HBD
51.4
PSA (Ų)
0.42
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 C27H30N4O
MW 426.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.21

Activity Summary

Ki 5 meas. best 9.93
EC50 3 meas. best 7.12
IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.93 9.93 0.1 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.1 8.1 8.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.89 7.89 12.9 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.26 7.26 55.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.14 7.14 73.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.12 7.12 76.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.08 7.08 84.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.06 7.06 87.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.85 6.85 140.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 6.6 6.6 250.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.125 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.118 nM 9.93 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown ... 26203768
D(3) dopamine receptor IC50 = 8.0 nM 8.1 Antagonist activity at human dopamine D3 receptor expressed in CHO cells assesse... 26203768
D(2) dopamine receptor Ki = 12.9 nM 7.89 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown ... 26203768
5-hydroxytryptamine receptor 2A Ki = 55.0 nM 7.26 Displacement of [125I]DOI from 5HT2A receptor (unknown origin) 26203768
5-hydroxytryptamine receptor 2C Ki = 73.0 nM 7.14 Displacement of [125I]DOI from 5HT2C receptor (unknown origin) 26203768
D(2) dopamine receptor EC50 = 76.0 nM 7.12 Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed a... 26203768
5-hydroxytryptamine receptor 1A Ki = 84.0 nM 7.08 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) 26203768
D(2) dopamine receptor IC50 = 87.0 nM 7.06 Antagonist activity at human dopamine D2 receptor expressed in CHO cells assesse... 26203768
D(3) dopamine receptor EC50 = 140.0 nM 6.85 Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed a... 26203768
5-hydroxytryptamine receptor 1A EC50 = 250.0 nM 6.6 Agonist activity at 5HT1A receptor (unknown origin) by [35S]GTPgammaS binding as... 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 Mus musculus 2
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
26203768 10.1021/acs.jmedchem.5b00776 Liver 1
26203768 10.1021/acs.jmedchem.5b00776 ADMET 1

Data from ChEMBL 36 via Core Engine