Compound Detail
CHEMBL350775
BIRICODAR 🧪 Phase II
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🧪 Phase II
COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL350775 |
| Name | BIRICODAR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | CGVWPQOFHSAKRR-NDEPHWFRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
1
Known Names
2
Mechanisms
Molecular Properties
603.7
MW (Da)
5.02
ALogP
9
HBA
0
HBD
117.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| P-glycoprotein 1 inhibitor | INHIBITOR | ATP-dependent translocase ABCB1 | ✓ | ✓ |
| Multidrug resistance-associated protein 1 inhibitor | INHIBITOR | Multidrug resistance-associated protein 1 | ✓ | ✓ |
Activity Summary
IC50 5 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL3467 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.29 | 5.29 | 5180.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP4 CHEMBL4050 | IC50 | 5.13 | 5.13 | 7370.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031 | IC50 | 5.07 | 5.07 | 8520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 17.0 | nM | 7.77 | Binding affinity to FKBP12 by fluorescence polarization assay | 22455444 |
| ATP-dependent translocase ABCB1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pg... | 11844674 |
| Multidrug resistance-associated protein 1 | IC50 | = | 5180.0 | nM | 5.29 | Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by a... | 11844674 |
| Peptidyl-prolyl cis-trans isomerase FKBP4 | IC50 | = | 7370.0 | nM | 5.13 | Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay | 22455444 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 | IC50 | = | 8520.0 | nM | 5.07 | Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay | 22455444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844674 | 10.1016/s0960-894x(01)00804-6 | ATP-dependent translocase ABCB1 | 1 |
| 11844674 | 10.1016/s0960-894x(01)00804-6 | Multidrug resistance-associated protein 1 | 1 |
| 22455444 | 10.1021/jm201746x | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 22455444 | 10.1021/jm201746x | Peptidyl-prolyl cis-trans isomerase FKBP5 | 1 |
| 22455444 | 10.1021/jm201746x | Peptidyl-prolyl cis-trans isomerase FKBP4 | 1 |
| 15014037 | 10.1158/1078-0432.ccr-0914-3 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine