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Compound Detail

CHEMBL1079460

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O=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079460
Phase Preclinical
Structure Type MOL
InChI Key BJIPVHLRWSDKOS-UHFFFAOYSA-N
5
Targets
19
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.91
ALogP
3
HBA
1
HBD
59.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25FN4O2S
MW 452.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 15 meas. best 6.2
Ki 4 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.09 9.09 0.8 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.64 8.64 2.3 2
Plasmodium falciparum
CHEMBL364
 IC50 6.2 5.9 631.0 7
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11140.0 2
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 4.65 4.6167 22310.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.81 nM 9.09 Binding affinity to 5-HT2A 21823597
5-hydroxytryptamine receptor 2A Ki = 0.81 nM 9.09 Inhibition of 5-HT2A receptor 20149649
Sodium-dependent serotonin transporter Ki = 2.3 nM 8.64 Binding affinity to SERT 21823597
Sodium-dependent serotonin transporter Ki = 2.3 nM 8.64 Inhibition of SERT 20149649
Plasmodium falciparum IC50 = 630.96 nM 6.2 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1258.93 nM 5.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1258.93 nM 5.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 11140.0 nM 4.95 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 11220.0 nM 4.95 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Mycolicibacterium smegmatis IC50 = 22310.0 nM 4.65 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608
Mycolicibacterium smegmatis IC50 = 22310.0 nM 4.65 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608
Mycolicibacterium smegmatis IC50 = 25260.0 nM 4.6 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
Mycolicibacterium smegmatis IC50 = 25260.0 nM 4.6 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
Mycolicibacterium smegmatis IC50 = 25110.0 nM 4.6 Antimycobacterial activity against Mycobacterium smegmatis grown in Luria-Bertan... 19786608
Mycolicibacterium smegmatis IC50 = 25110.0 nM 4.6 Antimycobacterial activity against Mycobacterium smegmatis grown in Luria-Bertan... 19786608

Literature References

PubMed DOI Target Context # Activities
19786608 10.1128/aac.00803-09 Mycolicibacterium smegmatis 12
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
20149649 10.1016/j.bmcl.2010.01.093 5-hydroxytryptamine receptor 2A 1
20149649 10.1016/j.bmcl.2010.01.093 Sodium-dependent serotonin transporter 1
17417631 10.1038/nchembio873 Unchecked 1
21823597 10.1021/jm200682b Sodium-dependent serotonin transporter 1
21823597 10.1021/jm200682b 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine