Compound Detail
CHEMBL4473138
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Basic Information
| ChEMBL ID | CHEMBL4473138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQICJHHIIRGRSA-ZHACJKMWSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
4.27
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-ALL CHEMBL4483286 | IC50 | 8.7 | 8.46 | 2.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 7.7 | 7.61 | 20.0 | 2 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.0 | 4.0 | 99000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-ALL | IC50 | = | 2.0 | nM | 8.7 | Potentiation of AraC-induced cytotoxicity against patient-derived T-ALL (COG-329... | 30836001 |
| T-ALL | IC50 | = | 6.0 | nM | 8.22 | Potentiation of daunorubicin-induced cytotoxicity against patient-derived T-ALL ... | 30836001 |
| HL-60 | IC50 | = | 20.0 | nM | 7.7 | Potentiation of daunorubicin-induced cytotoxicity against human HL60 cells asses... | 30836001 |
| HL-60 | IC50 | = | 30.0 | nM | 7.52 | Potentiation of AraC-induced cytotoxicity against human HL60 cells assessed as A... | 30836001 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) u... | 30836001 |
| THP-1 | IC50 | = | 200.0 | nM | 6.7 | Potentiation of AraC-induced cytotoxicity against human THP1 cells assessed as A... | 30836001 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 99000.0 | nM | 4.0 | Inhibition of recombinant human AKR1C4 expressed in Escherichia coli BL21 (D3) u... | 30836001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30836001 | 10.1021/acs.jmedchem.9b00090 | T-ALL | 24 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | HL-60 | 9 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | KG-1a | 9 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | THP-1 | 9 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Unchecked | 5 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C3 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C1 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C2 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C4 | 1 |
Data from ChEMBL 36 via Core Engine