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Compound Detail

CHEMBL4070604

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CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070604
Phase Preclinical
Structure Type MOL
InChI Key LQFUKCCOLHDWFK-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

631.8
MW (Da)
3.98
ALogP
10
HBA
3
HBD
137.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H45N7O5
MW 631.78
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.15

Activity Summary

Ki 8 meas. best 8.8
EC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.8 8.8 1.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.46 6.41 350.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.17 6.17 680.0 1
Unchecked
CHEMBL612545
 Ki 6.0 5.74 1000.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.5 5.5 3200.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.38 5.38 4200.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor Ki = 350.0 nM 6.46 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 440.0 nM 6.36 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor EC50 = 680.0 nM 6.17 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
Unchecked Ki = 1000.0 nM 6.0 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
D(4) dopamine receptor Ki = 3200.0 nM 5.5 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 3300.0 nM 5.48 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
5-hydroxytryptamine receptor 2A Ki = 4200.0 nM 5.38 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 17000.0 nM 4.77 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379

Literature References

PubMed DOI Target Context # Activities
28489379 10.1021/acs.jmedchem.7b00363 D(2) dopamine receptor 4
28489379 10.1021/acs.jmedchem.7b00363 Unchecked 4
28489379 10.1021/acs.jmedchem.7b00363 D(1A) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 D(3) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 D(4) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 D(1B) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 5-hydroxytryptamine receptor 2A 1
28489379 10.1021/acs.jmedchem.7b00363 HEK293 1

Data from ChEMBL 36 via Core Engine