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Compound Detail

CHEMBL335545

CI-1007
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C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335545
Name CI-1007
Phase Preclinical
Structure Type MOL
InChI Key XBGWTWPYCTZIIE-HXUWFJFHSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
5.66
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.70
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N
MW 329.49
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.03

Activity Summary

Ki 10 meas. best 8.48
IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.48 7.88 3.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.08 7.7533 8.4 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.78 7.78 16.6 3
D(2) dopamine receptor
CHEMBL339
 IC50 7.28 7.28 53.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.04 7.04 90.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 3.3 nM 8.48 Tested for binding affinity towards rat striatal D2 receptor using [3H]NPA as ra... 7932581
D(2) dopamine receptor Ki = 8.4 nM 8.08 Binding affinity towards human Dopamine receptor D2L evaluated using [3H]N-0437 8544176
D(3) dopamine receptor Ki = 16.6 nM 7.78 Binding affinity towards human Dopamine receptor D3 evaluated using [3H]spiperon... 8544176
D(3) dopamine receptor Ki = 16.6 nM 7.78 Tested for binding affinity towards human D3 receptor using [3H]spiperone as rad... 7932581
D(3) dopamine receptor Ki = 16.6 nM 7.78 Compound was measured for its ability to compete with [3H]spiperone binding to t... 14521403
D(2) dopamine receptor Ki = 25.5 nM 7.59 Binding affinity towards human Dopamine receptor D2L evaluated using [3H]spipero... 8544176
D(2) dopamine receptor Ki = 25.5 nM 7.59 Tested for binding affinity towards human D2L receptor using [3H]spiperone as ra... 7932581
D(2) dopamine receptor IC50 = 53.0 nM 7.28 In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat stri... 7932581
D(2) dopamine receptor Ki = 53.0 nM 7.28 Tested for binding affinity towards rat striatal D2 receptor using [3H]spiperone... 7932581
D(4) dopamine receptor Ki = 90.9 nM 7.04 Binding affinity towards human Dopamine receptor D4.2 evaluated using [3H]spiper... 8544176
D(4) dopamine receptor Ki = 90.9 nM 7.04 Tested for binding affinity towards human Dopamine receptor D4.2 using [3H]spipe... 7932581

Literature References

PubMed DOI Target Context # Activities
7932581 10.1021/jm00047a010 Rattus norvegicus 6
7932581 10.1021/jm00047a010 D(2) dopamine receptor 5
16019946 10.1080/00498250400028197 ADMET 4
8544176 10.1021/jm00026a007 D(2) dopamine receptor 3
8544176 10.1021/jm00026a007 D(3) dopamine receptor 2
8544176 10.1021/jm00026a007 Rattus norvegicus 2
8544176 10.1021/jm00026a007 D(4) dopamine receptor 1
8544176 10.1021/jm00026a007 Mus musculus 1
8544176 10.1021/jm00026a007 Monkey 1
7932581 10.1021/jm00047a010 D(1A) dopamine receptor 1
7932581 10.1021/jm00047a010 D(3) dopamine receptor 1
7932581 10.1021/jm00047a010 D(4) dopamine receptor 1
7932581 10.1021/jm00047a010 Mus musculus 1
7932581 10.1021/jm00047a010 NON-PROTEIN TARGET 1
14521403 10.1021/jm030085p D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine