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Compound Detail

CHEMBL4068702

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CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068702
Phase Preclinical
Structure Type MOL
InChI Key QUFMZNYDEPSZLF-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

645.8
MW (Da)
4.37
ALogP
10
HBA
3
HBD
137.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47N7O5
MW 645.80
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.12

Activity Summary

Ki 8 meas. best 8.49
EC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.49 8.49 3.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.7 6.68 200.0 2
Unchecked
CHEMBL612545
 Ki 6.09 5.97 810.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.82 5.82 1500.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.8 5.8 1600.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.68 5.68 2100.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.2 nM 8.49 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 220.0 nM 6.66 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
Unchecked Ki = 810.0 nM 6.09 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
Unchecked Ki = 1400.0 nM 5.85 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
5-hydroxytryptamine receptor 2A Ki = 1500.0 nM 5.82 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(2) dopamine receptor EC50 = 1600.0 nM 5.8 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
D(4) dopamine receptor Ki = 2100.0 nM 5.68 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
D(1A) dopamine receptor Ki = 4000.0 nM 5.4 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