Compound Detail
CHEMBL2441082
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COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL2441082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNAMYOYQYRYFQY-UHFFFAOYSA-N |
23
Targets
55
Activities
4
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
5.02
ALogP
8
HBA
1
HBD
66.0
PSA (Ų)
0.42
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 43 meas. best 9.29
Ki 6 meas. best 8.43
EC50 4 meas. best 5.46
Kd 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 9.29 | 7.3725 | 0.5 | 8 |
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | IC50 | 8.55 | 7.4233 | 2.8 | 3 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.35 | 7.35 | 45.0 | 2 |
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | Kd | 7.21 | 7.21 | 62.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | Kd | 6.64 | 6.64 | 230.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.0 | 5.7425 | 990.0 | 4 |
| HT-29 CHEMBL384 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| FLC clone 745 CHEMBL6066809 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.76 | 5.76 | 1740.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.57 | 5.57 | 2690.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.51 | 5.51 | 3062.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.49 | 5.325 | 3230.0 | 2 |
| A-431 CHEMBL614069 | IC50 | 5.47 | 5.47 | 3380.0 | 1 |
| PANC-1 CHEMBL614139 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.35 | 5.35 | 4500.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.3 | 5.3 | 5010.0 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.24 | 5.24 | 5740.0 | 1 |
| JJN-3 CHEMBL4296444 | IC50 | 5.23 | 4.9675 | 5850.0 | 4 |
| U2OS CHEMBL615023 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.16 | 4.77 | 6910.0 | 4 |
| PC-3 CHEMBL390 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
| KMS-12-BM CHEMBL4296455 | IC50 | 4.97 | 4.6275 | 10800.0 | 4 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.78 | 4.78 | 16730.0 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 4.78 | 4.78 | 16700.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 4.66 | 4.615 | 22000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 412.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1265.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1265.09 | ng.hr.mL-1 | Mus musculus |
| CL | 0.5 | mL.min-1.g-1 | Mus musculus |
| Cmax | 124.38 | nM | Mus musculus |
| Cmax | 1732.18 | nM | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine