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Compound Detail

CHEMBL1086218

VALSPODAR
🧪 Phase III
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🧪 Phase III
C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086218
Name VALSPODAR
Phase Phase III
Structure Type BOTH
InChI Key YJDYDFNKCBANTM-QCWCSKBGSA-N

Known Names

Amdray PSC 833 PSC833 SDZ PSC 833 SDZ-PSC 833 Valspodar
6
Targets
15
Activities
3
Assay Types
4
PK Parameters
20
Publications
6
Known Names
20
Indications
1
Mechanisms

Molecular Properties

1214.7
MW (Da)

Drug Information

Molecule Type Protein
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -dar
USAN Year 2000

Extended Properties

Molecular Formula C63H111N11O12
MW 1214.65

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
P-glycoprotein 1 inhibitor INHIBITOR ATP-dependent translocase ABCB1 ✓ ✓

Indications

Leukemia Leukemia, Basophilic, Acute Leukemia, Erythroblastic, Acute Leukemia, Megakaryoblastic, Acute Leukemia, Monocytic, Acute Leukemia, Myeloid, Acute Leukemia, Myeloid, Acute Leukemia, Myeloid, Acute Leukemia, Myelomonocytic, Acute Multiple Myeloma Myelodysplastic Syndromes Myeloproliferative Disorders Neoplasms, Plasma Cell Breast Neoplasms Carcinoma, Renal Cell Kidney Neoplasms Lymphoma Neoplasm Metastasis Neoplasms Ovarian Neoplasms

Activity Summary

IC50 9 meas. best 7.65
Ki 4 meas. best 6.87
EC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 7.65 6.684 22.2 5
Unchecked
CHEMBL612545
 IC50 7.0 6.83 100.0 2
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.96 6.675 110.0 2
ATP-dependent translocase ABCB1
CHEMBL4302
 Ki 6.87 6.38 134.0 2
MDR
CHEMBL614125
 IC50 4.84 4.84 14600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.6 4.6 25300.0 1
Multidrug resistance-associated protein 1
CHEMBL3004
 Ki 4.57 4.57 27000.0 1
ATP-binding cassette sub-family C member 2
CHEMBL5748
 Ki 4.54 4.54 28900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.6 mL.min-1.kg-1 Homo sapiens
Fu 0.022 - Homo sapiens
MRT 12.0 hr Homo sapiens
T1/2 10.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 22.2 nM 7.65 TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical... 10997946
Unchecked IC50 = 100.0 nM 7.0 Reversal of P-gp-mediated resistance to doxorubicin in human SW620 cells assesse... 25215856
ATP-dependent translocase ABCB1 EC50 = 110.0 nM 6.96 TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: 0... 8862725
ATP-dependent translocase ABCB1 IC50 = 110.0 nM 6.96 TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical... 10820137
ATP-dependent translocase ABCB1 Ki = 134.0 nM 6.87 TP_TRANSPORTER: inhibition of ATPase activity (Verapamil) in P-gp-MRP-16-Protein... 9313931
Unchecked IC50 = 220.0 nM 6.66 Reversal of P-gp-mediated resistance to doxorubicin in human SW620/AD300 cells a... 25215856
ATP-dependent translocase ABCB1 IC50 = 291.0 nM 6.54 TP_TRANSPORTER: inhibition of Doxorubicin transepithelial transport (basal to ap... 9914792
ATP-dependent translocase ABCB1 EC50 = 410.0 nM 6.39 TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: 0... 8862725
ATP-dependent translocase ABCB1 IC50 = 501.19 nM 6.3 Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VC... 22452412
ATP-dependent translocase ABCB1 IC50 = 1060.0 nM 5.97 TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to ap... 9914792
ATP-dependent translocase ABCB1 Ki = 1300.0 nM 5.89 TP_TRANSPORTER: inhibition of Calcein-AM efflux in CEM/VBL 100 cells 10198227
MDR IC50 = 14600.0 nM 4.84 Cytotoxicity against human MDA435/LCC6MDR cells expressing MDR after 72 hrs 22320402
NON-PROTEIN TARGET IC50 = 25300.0 nM 4.6 Cytotoxicity against human LCC-6 cells after 72 hrs 22320402
Multidrug resistance-associated protein 1 Ki = 27000.0 nM 4.57 TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicle from MRP1-expressi... 7961706
ATP-binding cassette sub-family C member 2 Ki = 28900.0 nM 4.54 TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-express... 10570049

Literature References

PubMed DOI Target Context # Activities
18426954 10.1124/dmd.108.020479 ADMET 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
17045309 10.1016/j.neuropharm.2006.07.038 ATP-dependent translocase ABCB1 4
9914792 10.1111/j.1349-7006.1998.tb00518.x ATP-dependent translocase ABCB1 3
25215856 10.1021/np500385b Unchecked 3
9435299 10.1172/jci1269 ATP-dependent translocase ABCB1 3
20014752 10.1021/tx900326k Hepatotoxicity 3
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4495565 Vero C1008 2
10570049 10.1124/mol.56.6.1219 ATP-binding cassette sub-family C member 2 2
9794919 10.1002/hep.510280523 ATP-binding cassette sub-family C member 2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
8862725 10.1097/00001813-199607000-00012 ATP-dependent translocase ABCB1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22320402 10.1021/jm201121b Unchecked 2
8960059 10.1016/s0006-2952(96)00656-9 ATP-dependent translocase ABCB1 1
9580581 - ATP-dependent translocase ABCB1 1
22452412 10.1021/jm201705f ATP-dependent translocase ABCB1 1
11585759 - Multidrug resistance associated protein 1
34606270 10.1021/acs.jmedchem.1c00779 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine