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Compound Detail

CHEMBL160932

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Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160932
Phase Preclinical
Structure Type MOL
InChI Key MFGYZKGJWDJWAA-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

365.9
MW (Da)
3.49
ALogP
5
HBA
0
HBD
47.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN5
MW 365.87
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.92

Activity Summary

Ki 7 meas. best 8.64
EC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.64 8.64 2.3 1
D(4) dopamine receptor
CHEMBL219
 EC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.35 5.35 4500.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 4.96 4.96 11000.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 4.68 4.68 21000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.24 4.235 58000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.3 nM 8.64 In vitro binding affinity at human cloned dopamine receptor D4 stably expressed ... 11844688
D(4) dopamine receptor EC50 = 12.0 nM 7.92 Tested for the effective concentration against human D4.2 receptor in CHO 10001 ... 11844688
Unchecked Ki = 1000.0 nM 6.0 Compound was tested in vitro for its ability to compete with [3H]-ketanserin at ... 11844688
5-hydroxytryptamine receptor 1A Ki = 4500.0 nM 5.35 Compound was tested in vitro for its ability to compete with [3H]8-OH-DPAT at 5-... 11844688
D(1A) dopamine receptor Ki = 11000.0 nM 4.96 In vitro binding affinity at human cloned dopamine receptor D1 stably expressed ... 11844688
D(3) dopamine receptor Ki = 21000.0 nM 4.68 In vitro binding affinity at human cloned dopamine receptor D3 stably expressed ... 11844688
D(2) dopamine receptor Ki = 58000.0 nM 4.24 In vitro binding affinity at human cloned dopamine receptor D2 (short) stably ex... 11844688
D(2) dopamine receptor Ki = 59000.0 nM 4.23 Binding affinity of compound was tested in vitro for its ability to compete with... 11844688

Literature References

PubMed DOI Target Context # Activities
11844688 10.1016/s0960-894x(01)00814-9 D(4) dopamine receptor 3
11844688 10.1016/s0960-894x(01)00814-9 D(2) dopamine receptor 2
11844688 10.1016/s0960-894x(01)00814-9 D(1A) dopamine receptor 1
11844688 10.1016/s0960-894x(01)00814-9 D(3) dopamine receptor 1
11844688 10.1016/s0960-894x(01)00814-9 5-hydroxytryptamine receptor 1A 1
11844688 10.1016/s0960-894x(01)00814-9 Unchecked 1

Data from ChEMBL 36 via Core Engine