Compound Detail
CHEMBL221186
OTX-008 Phase I
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Phase I
CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2
Basic Information
| ChEMBL ID | CHEMBL221186 |
| Name | OTX-008 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | CQVAQQNDZCZBSU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
5
Known Names
1
Indications
Molecular Properties
937.2
MW (Da)
2.59
ALogP
12
HBA
4
HBD
166.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Neoplasms
Activity Summary
IC50 2 meas. best 5.82
Kd 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Klebsiella pneumoniae CHEMBL350 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Klebsiella pneumoniae | IC50 | = | 1500.0 | nM | 5.82 | Antibacterial activity against Klebsiella pneumoniae assessed as LPS neutralisat... | 17181157 |
| Escherichia coli | IC50 | = | 3400.0 | nM | 5.47 | Antibacterial activity against Escherichia coli 055:B5 assessed as LPS neutralis... | 17181157 |
| Galectin-1 | Kd | = | 5000.0 | nM | 5.3 | Binding affinity to human [15N]-labelled Galectin-1 by heteronuclear NMR spectro... | 22575017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22575017 | 10.1021/jm300014q | Galectin-1 | 13 |
| 17181157 | 10.1021/jm0610447 | Escherichia coli | 2 |
| 22575017 | 10.1021/jm300014q | COLO 205 | 2 |
| 17181157 | 10.1021/jm0610447 | Klebsiella pneumoniae | 1 |
| 17181157 | 10.1021/jm0610447 | Pseudomonas aeruginosa | 1 |
| 17181157 | 10.1021/jm0610447 | Salmonella typhimurium | 1 |
| 17181157 | 10.1021/jm0610447 | Serratia marcescens | 1 |
| 22575017 | 10.1021/jm300014q | SK-HEP1 | 1 |
| 22575017 | 10.1021/jm300014q | DU-145 | 1 |
| 22575017 | 10.1021/jm300014q | HEp-2 | 1 |
| 22575017 | 10.1021/jm300014q | HT-29 | 1 |
| 22575017 | 10.1021/jm300014q | SQ20B | 1 |
| 38059452 | 10.1021/acs.jmedchem.3c01787 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine