Compound Detail
CHEMBL26635
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N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4ccncc4)nc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL26635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWMRNOHPZGMUEC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.34
ALogP
7
HBA
0
HBD
73.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 6.98 | 6.43 | 105.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL3467 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 105.0 | nM | 6.98 | Inhibitory activity against human transporter MRP1 (Multidrug resistance associa... | 14998323 |
| ATP-dependent translocase ABCB1 | IC50 | = | 105.0 | nM | 6.98 | Inhibition of P-gp (unknown origin) | 29016119 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1310.0 | nM | 5.88 | Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in ... | 14998323 |
| Multidrug resistance-associated protein 1 | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of human MRP1 expressed in human MDR cells measured for 2 hrs | 29016119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998323 | 10.1021/jm031011g | Multidrug resistance-associated protein 1 | 1 |
| 14998323 | 10.1021/jm031011g | ATP-dependent translocase ABCB1 | 1 |
| 16168641 | 10.1016/j.bmcl.2005.08.011 | Multidrug resistance-associated protein 1 | 1 |
| 29016119 | 10.1021/acs.jmedchem.7b00788 | ATP-dependent translocase ABCB1 | 1 |
| 29016119 | 10.1021/acs.jmedchem.7b00788 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine