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Compound Detail

CHEMBL62

SCH-23390
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CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62
Name SCH-23390
Phase Preclinical
Structure Type MOL
InChI Key GOTMKOSCLKVOGG-OAHLLOKOSA-N
18
Targets
92
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
3.67
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO
MW 287.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.17

Activity Summary

Ki 62 meas. best 10.0
IC50 28 meas. best 9.43
Kd 2 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2967
 Ki 10.0 8.745 0.1 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 9.96 9.2085 0.1 13
D(1A) dopamine receptor
CHEMBL265
 Ki 9.92 9.1854 0.1 13
Rattus norvegicus
CHEMBL376
 Ki 9.55 9.55 0.3 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 9.52 8.87 0.3 4
Rattus norvegicus
CHEMBL376
 Kd 9.44 9.44 0.4 1
D(1A) dopamine receptor
CHEMBL2056
 IC50 9.43 8.42 0.4 14
D(1A) dopamine receptor
CHEMBL2056
 Kd 9.42 9.42 0.4 1
D(1A) dopamine receptor
CHEMBL3071
 Ki 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 Ki 9.33 8.2913 0.5 8
D(1A) dopamine receptor
CHEMBL5067
 Ki 9.3 9.3 0.5 1
D(2) dopamine receptor
CHEMBL339
 Ki 9.27 6.52 0.5 8
D(1A) dopamine receptor
CHEMBL265
 IC50 9.24 8.9 0.6 5
No relevant target
CHEMBL2362975
 Ki 9.0 9.0 1.0 1
D(1B) dopamine receptor
CHEMBL1850
 IC50 8.96 8.96 1.1 1
D(1) dopamine receptor
CHEMBL2368
 Ki 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 IC50 8.52 6.96 3.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.97 7.97 10.8 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.9 7.9 12.5 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.89 7.89 13.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.51 6.6 31.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 6.41 6.41 389.1 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.22 5.97 600.0 2
D(3) dopamine receptor
CHEMBL3138
 Ki 6.12 6.12 768.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.05 6.025 891.2 2
D(2) dopamine receptor
CHEMBL3427
 Ki 5.92 5.92 1210.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - ng.hr.mL-1 Rattus norvegicus
Cmax - nM Rattus norvegicus
F - % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 0.1 nM 10.0 Ability to inhibit the dopamine-stimulated adenylate-cyclase activity in dispers... 2405157
D(1A) dopamine receptor Ki = 0.11 nM 9.96 Displacement of [3H]SCH23390 from human dopamine D1 receptor 21726069
D(1A) dopamine receptor Ki = 0.12 nM 9.92 Compound was evaluated for affinity towards dopamine D1-like receptor in homogen... 10843230
D(1A) dopamine receptor Ki = 0.14 nM 9.85 Binding affinity towards Dopamine receptor D1 3039136
D(1A) dopamine receptor Ki = 0.15 nM 9.82 Ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 of canine str... 2405157
D(1A) dopamine receptor Ki = 0.16 nM 9.8 Ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 of calf parat... 2405157
D(1A) dopamine receptor Ki = 0.2 nM 9.7 Antagonist activity at dopamine D1 receptor (unknown origin) 32631525
D(1A) dopamine receptor Ki = 0.21 nM 9.68 The compound was tested for binding affinity against Dopamine receptor D1 from r... 7473556
Rattus norvegicus Ki = 0.28 nM 9.55 Inhibition constant of compound on R-(+)-125[I]-8 radioligand binding to rat str... 1825848
D(1A) dopamine receptor Ki = 0.3 nM 9.52 Binding affinity to displace [3H]- SCH 23390 against Dopamine receptor D1 1973733
D(1A) dopamine receptor Ki = 0.3 nM 9.52 Compound was tested for the displacement of [3H]-SCH- 23390 from dopamine recept... 1531365
D(1A) dopamine receptor Ki = 0.3 nM 9.52 Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH... -
D(1B) dopamine receptor Ki = 0.3 nM 9.52 Antagonist activity at dopamine D5 receptor (unknown origin) 32631525
Rattus norvegicus Kd = 0.36 nM 9.44 In vitro binding affinity to the rat striatal homogenate. 2525621
D(1A) dopamine receptor IC50 = 0.37 nM 9.43 Antagonist activity at human dopamine D1 receptor expressed in HEK-T cells asses... 37421373
D(1A) dopamine receptor Ki = 0.38 nM 9.42 Displacement of radiolabeled SCH 23390 from human dopamine D1 receptor 18983139
D(1A) dopamine receptor Kd = 0.38 nM 9.42 Ability to inhibit the binding of [3H]-SCH- 23390 to canine striatal membrane 3263503
D(1A) dopamine receptor Ki = 0.39 nM 9.41 In vitro binding affinity towards Dopamine receptor D1 by displacing [125I]FISCH... 2525621
D(1A) dopamine receptor Ki = 0.4 nM 9.4 Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined... 7996543
D(1A) dopamine receptor Ki = 0.4 nM 9.4 Binding affinity to displace [3H]- SCH 23390 against Dopamine receptor D1 1973733

Literature References

PubMed DOI Target Context # Activities
12723940 10.1021/jm030092d D(1A) dopamine receptor 6
2405157 10.1021/jm00164a009 D(1A) dopamine receptor 6
32184974 10.1021/acsmedchemlett.9b00575 D(1A) dopamine receptor 6
22748706 10.1016/j.bmc.2012.05.057 D(1A) dopamine receptor 6
15689153 10.1021/jm030614p Unchecked 5
23403082 10.1016/j.bmcl.2013.01.025 D(1A) dopamine receptor 3
3656362 10.1021/jm00393a033 Adenylate cyclase 3
15801855 10.1021/jm040889k Rattus norvegicus 3
17154515 10.1021/jm0604979 D(2) dopamine receptor 3
17154515 10.1021/jm0604979 D(1A) dopamine receptor 3
7996543 10.1021/jm00051a008 D(1A) dopamine receptor 3
15689153 10.1021/jm030614p ADMET 3
18983139 10.1021/jm8007618 D(1B) dopamine receptor 2
37421373 10.1021/acs.jmedchem.3c00976 D(1A) dopamine receptor 2
18983139 10.1021/jm8007618 D(1A) dopamine receptor 2
18562201 10.1016/j.bmc.2008.05.077 D(2) dopamine receptor 2
2405158 10.1021/jm00164a022 Rattus norvegicus 2
17154515 10.1021/jm0604979 D(4) dopamine receptor 2
3172140 10.1021/jm00118a031 D(2) dopamine receptor 2
18562201 10.1016/j.bmc.2008.05.077 D(1A) dopamine receptor 2

Data from ChEMBL 36 via Core Engine