Compound Detail
CHEMBL4554243
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Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
Basic Information
| ChEMBL ID | CHEMBL4554243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGEOHIVQVGBPIH-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.76
ALogP
8
HBA
3
HBD
115.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 12.7 | nM | 7.9 | Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as subs... | 31238183 |
| CDK2/Cyclin A2 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of human CDK2/cyclin-A2 using H1 histone as substrate after 2 hrs by ... | 31238183 |
| MV4-11 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 31238183 |
| A549 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31238183 |
| HCT-116 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31238183 |
| HepG2 | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31238183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31238183 | 10.1016/j.ejmech.2019.06.024 | CDK2/Cyclin A2 | 2 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | CDK9/cyclin T1 | 2 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | HepG2 | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | A549 | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | HCT-116 | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine