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Compound Detail

CHEMBL3287404

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O/N=C/c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287404
Phase Preclinical
Structure Type MOL
InChI Key VMDJSIGZJOXSGC-PCLIKHOPSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
4.43
ALogP
7
HBA
1
HBD
65.6
PSA (Ų)
0.23
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 C22H25Cl2N5O2
MW 462.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

Ki 8 meas. best 9.07
EC50 4 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.07 9.07 0.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.64 8.56 2.3 2
Unchecked
CHEMBL612545
 Ki 8.15 8.125 7.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.1 8.1 7.9 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.82 7.82 15.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.62 7.62 24.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 EC50 6.21 6.21 610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.86 nM 9.07 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(2) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
D(2) dopamine receptor Ki = 3.3 nM 8.48 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
Unchecked Ki = 7.1 nM 8.15 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
5-hydroxytryptamine receptor 2A Ki = 7.9 nM 8.1 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 24831693
Unchecked Ki = 8.0 nM 8.1 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(3) dopamine receptor EC50 = 15.14 nM 7.82 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor EC50 = 15.0 nM 7.82 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(4) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
D(1A) dopamine receptor Ki = 260.0 nM 6.58 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 24831693
Unchecked EC50 = 616.6 nM 6.21 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 610.0 nM 6.21 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693

Literature References

PubMed DOI Target Context # Activities
24831693 10.1021/jm5004039 D(2) dopamine receptor 7
24831693 10.1021/jm5004039 D(3) dopamine receptor 4
24831693 10.1021/jm5004039 Unchecked 4
24831693 10.1021/jm5004039 D(1A) dopamine receptor 1
24831693 10.1021/jm5004039 D(4) dopamine receptor 1
24831693 10.1021/jm5004039 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine