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Compound Detail

CHEMBL2130744

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CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2130744
Phase Preclinical
Structure Type MOL
InChI Key XIEGSJAEZIGKSA-LUNMCBQDSA-N
Parent Compound CHEMBL56564
Active Moiety CHEMBL56564
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.95
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21ClN2O2
MW 320.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.37

Activity Summary

IC50 6 meas. best 5.1
Kd 1 meas. best 8.4
Ki 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 8.42 8.42 3.8 1
Cavia porcellus
CHEMBL369
 Kd 8.4 8.4 4.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 4.9833 7943.3 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 3.8 nM 8.42 Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in r... 8410988
Cavia porcellus Kd = 3.981 nM 8.4 Antagonism to 2-methyl-5-HT induced contractions in guinea pig ileum 8410988
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
8410988 10.1021/jm00071a005 Serotonin 3 (5-HT3) receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4513141 Staphylococcus aureus 1
- 10.6019/CHEMBL4513141 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513141 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513141 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513141 Escherichia coli 1
- 10.6019/CHEMBL4513141 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513141 Candida albicans 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
17417631 10.1038/nchembio873 Unchecked 1
2362270 10.1021/jm00169a016 Serotonin 3 (5-HT3) receptor 1
1548679 10.1021/jm00083a015 Serotonin 3 (5-HT3) receptor 1
8410988 10.1021/jm00071a005 Rattus norvegicus 1
8410988 10.1021/jm00071a005 Serotonin 1 (5-HT1) receptor 1
8410988 10.1021/jm00071a005 Cavia porcellus 1
8410988 10.1021/jm00071a005 Serotonin 2 (5-HT2) receptor 1

Data from ChEMBL 36 via Core Engine