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Compound Detail

CHEMBL4584140

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O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4584140
Phase Preclinical
Structure Type MOL
InChI Key XYKICRBHOLYQGR-HCCBAUPYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

544.1
MW (Da)
5.07
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31ClFN5O2S
MW 544.10
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.30

Activity Summary

Ki 10 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.48 6.3067 334.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.23 6.23 583.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.9 5.88 1250.0 3
Adenosine receptor A1
CHEMBL3688
 Ki 5.6 5.6 2490.0 1
Adenosine receptor A3
CHEMBL1075269
 Ki 5.13 5.13 7440.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.01 5.01 9750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 334.0 nM 6.48 Inhibition of 5HT2B (unknown origin) 30605331
Sigma intracellular receptor 2 Ki = 583.0 nM 6.23 Inhibition of sigma receptor 2 (unknown origin) 30605331
5-hydroxytryptamine receptor 2B Ki = 601.0 nM 6.22 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 602.56 nM 6.22 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 1250.0 nM 5.9 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 1258.93 nM 5.9 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 1460.0 nM 5.84 Inhibition of 5HT2C (unknown origin) 30605331
Adenosine receptor A1 Ki = 2490.0 nM 5.6 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A3 Ki = 7440.0 nM 5.13 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Adenosine receptor A3 Ki = 9750.0 nM 5.01 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331

Literature References

PubMed DOI Target Context # Activities
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2C 2
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2B 1
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2C 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma intracellular receptor 2 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A1 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine