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Compound Detail

CHEMBL160626

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N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160626
Phase Preclinical
Structure Type MOL
InChI Key STIRDGXSGQTCAJ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

351.8
MW (Da)
3.18
ALogP
5
HBA
0
HBD
47.6
PSA (Ų)
0.73
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 C19H18ClN5
MW 351.84
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.93

Activity Summary

Ki 10 meas. best 8.82
EC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 8.82 8.82 1.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.82 8.82 1.5 2
Unchecked
CHEMBL612545
 Ki 6.75 6.75 180.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.66 5.66 2200.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.6 5.6 2500.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 4.58 4.58 26000.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 4.36 4.3567 44000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 1.5 nM 8.82 Tested for the effective concentration against human D4.2 receptor in CHO 10001 ... 11844688
D(4) dopamine receptor Ki = 1.5 nM 8.82 In vitro binding affinity at human cloned dopamine receptor D4 stably expressed ... 11844688
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells ass... 33422983
Unchecked Ki = 180.0 nM 6.75 Compound was tested in vitro for its ability to compete with [3H]-ketanserin at ... 11844688
5-hydroxytryptamine receptor 1A Ki = 2200.0 nM 5.66 Compound was tested in vitro for its ability to compete with [3H]8-OH-DPAT at 5-... 11844688
D(1A) dopamine receptor Ki = 2500.0 nM 5.6 In vitro binding affinity at human cloned dopamine receptor D1 stably expressed ... 11844688
D(3) dopamine receptor Ki = 26000.0 nM 4.58 In vitro binding affinity at human cloned dopamine receptor D3 stably expressed ... 11844688
D(3) dopamine receptor Ki = 26000.0 nM 4.58 Binding affinity to human D3R assessed as inhibition constant 33422983
D(2) dopamine receptor Ki = 44000.0 nM 4.36 Binding affinity of compound was tested in vitro for its ability to compete with... 11844688
D(2) dopamine receptor Ki = 44000.0 nM 4.36 Binding affinity to human D2R assessed as inhibition constant 33422983
D(2) dopamine receptor Ki = 45000.0 nM 4.35 In vitro binding affinity at human cloned dopamine receptor D2 (short) stably ex... 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
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(3) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine