Compound Detail
CHEMBL4780112
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Fc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL4780112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDCIXCSHUGGJPD-INIZCTEOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
5.01
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HCC70 CHEMBL1075461 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide s... | - |
| HCC70 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of cell proliferation of human HCC70 cells incubated for 72 hrs by Cy... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incu... | - |
| CDK12/Cyclin K | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... | - |
| CDK9/cyclin T1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide subst... | - |
Data from ChEMBL 36 via Core Engine