Compound Detail
CHEMBL293412
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COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@]123
Basic Information
| ChEMBL ID | CHEMBL293412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVWWPRHIXMFAED-DYBLOJMWSA-N |
1
Targets
6
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.39
ALogP
5
HBA
1
HBD
88.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.22 | 8.22 | 6.0 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 177.0 | hr | - |
| T1/2 | 177.0 | hr | - |
| T1/2 | 177.0 | hr | - |
| T1/2 | 177.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Compound was tested in vitro for cytotoxic potency against L1210 leukemia. | - |
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Compound was tested for its anti tumor activity against L1210 cells | - |
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against mouse L1210 cells | 19639994 |
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against mouse L1210 cells | 20171886 |
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against mouse L1210 cells | 19879753 |
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against mouse L1210 cells assessed as cell growth inhibition | 27221071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00093-5 | ADMET | 2 |
| - | 10.1016/S0960-894X(96)00605-1 | ADMET | 2 |
| 19639994 | 10.1021/jm9006214 | No relevant target | 2 |
| - | 10.1016/0960-894X(96)00093-5 | L1210 | 1 |
| - | 10.1016/0960-894X(96)00346-0 | ADMET | 1 |
| - | 10.1016/0960-894X(96)00346-0 | L1210 | 1 |
| 19639994 | 10.1021/jm9006214 | L1210 | 1 |
| 20171886 | 10.1016/j.bmcl.2010.01.145 | L1210 | 1 |
| 19879753 | 10.1016/j.bmcl.2009.10.063 | L1210 | 1 |
| 27221071 | 10.1016/j.bmc.2016.04.050 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine