Compound Detail
CHEMBL4582951
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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
Basic Information
| ChEMBL ID | CHEMBL4582951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCJNYBYSTCRPAO-LXBQGUBHSA-N |
8
Targets
17
Activities
3
Assay Types
3
PK Parameters
18
Publications
0
Known Names
Molecular Properties
587.1
MW (Da)
5.27
ALogP
7
HBA
4
HBD
127.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 14 meas. best 7.7
EC50 2 meas. best 8.1
Ki 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | Ki | 7.76 | 7.76 | 17.4 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.7 | 7.158 | 20.0 | 5 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 7.1 | 5.59 | 80.0 | 2 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | IC50 | 6.7 | 6.695 | 200.0 | 2 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.04 | 6.04 | 914.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.67 | 5.67 | 2117.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.6 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine