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Compound Detail

CHEMBL4091507

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O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091507
Phase Preclinical
Structure Type MOL
InChI Key TYDUDPVGSUDIDV-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.25
ALogP
7
HBA
2
HBD
86.1
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 C25H29N5O3
MW 447.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

Ki 8 meas. best 8.47
EC50 3 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.47 8.47 3.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.34 7.225 46.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.05 6.6933 90.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 Ki 6.37 6.145 430.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.05 5.05 9000.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.85 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.4 nM 8.47 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor Ki = 46.0 nM 7.34 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 78.0 nM 7.11 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor EC50 = 90.0 nM 7.05 Agonist activity at human D2S receptor expressed in HEK293T cell membranes coexp... 28489379
D(4) dopamine receptor Ki = 190.0 nM 6.72 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor EC50 = 250.0 nM 6.6 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
D(2) dopamine receptor EC50 = 370.0 nM 6.43 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
Unchecked Ki = 430.0 nM 6.37 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
Unchecked Ki = 1200.0 nM 5.92 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
5-hydroxytryptamine receptor 2A Ki = 9000.0 nM 5.05 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 13000.0 nM 4.89 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 8
28489379 10.1021/acs.jmedchem.7b00363 Unchecked 3
28489379 10.1021/acs.jmedchem.7b00363 Liver 3
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