lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: VZEACOSTAPFDQY-UJKPBMPQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 512.78, ALogP 6.68, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): COS(=O)(=O)[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: GVDVWIZEFWQMCT-BIURPMPOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 640.93, ALogP 7.7, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: TVCRDUNOEXZXBB-NCEWJPANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 600.79, ALogP 6.36, HBA 7, HBD 1, PSA 116.2, QED 0.23
Compound (SMILES): CCCOC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: WIJGOPMSUPLSJB-IWOITOHUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 684.95, ALogP 8.7, HBA 7, HBD 1, PSA 116.2, QED 0.14
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VCQDNEMHUASJMM-RYMRHRFCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 562.84, ALogP 7.86, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-JEERONPWSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XDHAJOLXJPTQBY-SXDAWEGESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 560.82, ALogP 8.07, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VZRIIPWYZCJJHH-CXLHGBMPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.71, ALogP 6.67, HBA 4, HBD 3, PSA 90.12, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YBQNDQPJEDCKNJ-WYHZHJHGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 483.69, ALogP 6.88, HBA 4, HBD 2, PSA 86.96, QED 0.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PBDXAWBWCWNTHY-OATMGNKPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 573.82, ALogP 8.54, HBA 5, HBD 1, PSA 75.96, QED 0.17
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: LBKKQYHFQZZJHK-AKHBPGAASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 573.82, ALogP 8.4, HBA 5, HBD 1, PSA 75.96, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=N\O)/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QPNCOGYYNUSGOI-CLQHHVMVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 588.83, ALogP 8.8, HBA 6, HBD 2, PSA 91.48, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\OCc6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FZUUGIRJEFEFDU-NKBSNGPZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 663.94, ALogP 10.28, HBA 5, HBD 0, PSA 64.96, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\OCc6ccc(Cl)cc6Cl)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KEMVYVHXUKAHGL-GNPIBRFDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 732.83, ALogP 11.59, HBA 5, HBD 0, PSA 64.96, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC6C=NOC6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DOFHSVISBGLOLB-PEESKVCBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.72, ALogP 7.48, HBA 3, HBD 1, PSA 58.89, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC6C=NOC6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IRNQNDBEZRMDML-OQRPTLMYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 571.85, ALogP 9.14, HBA 4, HBD 0, PSA 47.89, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nonc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PVMMAUQTRBJOMP-QRARIYCASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.69, ALogP 6.97, HBA 4, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nonc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WRRZIHKQJRMNDV-WDTJDXSOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 480.69, ALogP 6.83, HBA 4, HBD 1, PSA 76.22, QED 0.45
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: CDLLYPQXLGNEQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 429.66, ALogP 6.5, HBA 4, HBD 1, PSA 64.36, QED 0.51
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccccc1Cl
InChIKey: HUDOROMBACNRCG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 411.67, ALogP 6.36, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cc(Cl)ccc1Cl
InChIKey: LJIKVHFKPVRVLA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.12, ALogP 7.01, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cccc(N(C)C)c1
InChIKey: JNWBTZFJGMCWBE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 420.3, ALogP 5.77, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccc(OC(C)C)nc1
InChIKey: KHTOJAKOSMDONB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 436.3, ALogP 5.89, HBA 6, HBD 1, PSA 86.48, QED 0.52
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccc(OC2CCCC2)nc1
InChIKey: RCRIKUQWNCZJIN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 462.33, ALogP 6.42, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)OCc1ccc(OC(C)C)nc1
InChIKey: IATGTRYXSNHQJG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 450.32, ALogP 5.91, HBA 6, HBD 0, PSA 77.69, QED 0.46
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)OCc1c(F)cccc1Cl
InChIKey: WYDJTQKFXIRJPP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 443.69, ALogP 6.52, HBA 4, HBD 0, PSA 55.57, QED 0.46
Compound (SMILES): CCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: ROTJCNMAIOYHGG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 443.69, ALogP 6.75, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): COCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccccc1Cl
InChIKey: JOLDGUMJUYYBCM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.7, ALogP 6.2, HBA 5, HBD 1, PSA 73.59, QED 0.49
Compound (SMILES): O=C(Nc1conc1-c1c(Cl)cccc1Cl)OCc1c(F)cccc1Cl
InChIKey: KGEDKXZGLWXZJS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.64, ALogP 6.19, HBA 4, HBD 1, PSA 64.36, QED 0.55
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: XNCIYKIAVOBLBC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.21, ALogP 5.98, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: OHNPMEHVPMTGTH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.83, ALogP 5.81, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1c(F)cccc1Cl
InChIKey: SOTPTWMXUTVXIV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 428.68, ALogP 6.07, HBA 3, HBD 2, PSA 67.16, QED 0.53
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1c(F)cccc1Cl
InChIKey: ONUTZNXIOKRNNW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 387.84, ALogP 5.38, HBA 3, HBD 2, PSA 67.16, QED 0.63
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIKey: YFSZQDGGAJYUCS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.38, ALogP 5.26, HBA 6, HBD 1, PSA 89.72, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIKey: UIKFNFVOGNVNOT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 456.93, ALogP 4.6, HBA 6, HBD 1, PSA 89.72, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIKey: FGGFYAJILPGIFX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 450.54, ALogP 4.57, HBA 6, HBD 1, PSA 89.72, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(OC(C)C)nc1
InChIKey: UWCSVJUFNQXMON-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.48, ALogP 4.77, HBA 5, HBD 2, PSA 89.28, QED 0.63
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIKey: ZIBODPJERIUPEU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 442.31, ALogP 5.46, HBA 5, HBD 2, PSA 84.98, QED 0.43
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIKey: BQCUXYRACVYLPD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 401.47, ALogP 4.77, HBA 5, HBD 2, PSA 84.98, QED 0.5
Compound (SMILES): Cc1onc(-c2c(Cl)cncc2Cl)c1NC(=O)NCc1ccc(OC(C)C)nc1
InChIKey: LNGDCWJHLCMDDN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 436.3, ALogP 4.86, HBA 6, HBD 2, PSA 102.17, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OC(C)C)nc1
InChIKey: OTVBTSKBMHVGBT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.32, ALogP 5, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1
InChIKey: SOEIDCOJJGHLKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 474.27, ALogP 5.15, HBA 5, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1
InChIKey: BBXYEZZECJBDRM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 433.43, ALogP 4.46, HBA 5, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(-n2cccn2)cc1
InChIKey: VXMWDJDJGPLVJE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 441.32, ALogP 5, HBA 5, HBD 1, PSA 72.95, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1CC(=O)NCc1cccc(OCCOCC(F)(F)F)n1
InChIKey: JUYDFOZPLNPPHM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.48, QED 0.43
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1
InChIKey: JAFSMSPUHYVEGB-UXBLZVDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(ccn4CCCN4CCOCC4)cc23)c1
InChIKey: NFCOOGUSNHUTQY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.38, ALogP 4.81, HBA 6, HBD 1, PSA 55.21, QED 0.44
Compound (SMILES): Cc1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]2(C)C3)cc1
InChIKey: HXMDVJCWGPCIGP-RXLVGJJOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 568.85, ALogP 9.08, HBA 3, HBD 1, PSA 55.12, QED 0.37
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7cc(F)cc(F)c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NRDRFWMFKVELNA-CZBYLUSZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 590.8, ALogP 9.05, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): CC(C)c1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]2(C)C3)cc1
InChIKey: QQDJGEGABLVZMD-MQUJLKKRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 596.9, ALogP 9.9, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDBUYJQKQIMNKT-UGEWKYJUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 679.39, ALogP 11.08, HBA 4, HBD 0, PSA 44.12, QED 0.2
Compound (SMILES): COc1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@]54C)[C@@]2(C)C3)cc1
InChIKey: USTSNLZEJSRDJD-CFSNLWMVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 674.97, ALogP 10.44, HBA 5, HBD 0, PSA 53.35, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XRGZFPLRXKCKQU-RXLVGJJOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 568.85, ALogP 8.97, HBA 3, HBD 1, PSA 54.98, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SGQQOVQNFRSFEL-PLRBHBQHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 564.81, ALogP 7.63, HBA 4, HBD 2, PSA 92.28, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WYRCBYSHCFNMPH-SCKKLSKKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 478.72, ALogP 7.17, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HNHNECWADVAHRZ-WIFNPGHNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 568.85, ALogP 8.82, HBA 3, HBD 1, PSA 54.98, QED 0.3
Compound (SMILES): CCn1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@]43C)[C@@]1(C)C2
InChIKey: NBVUWAWOOHIIKF-MQUJLKKRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 596.9, ALogP 9.46, HBA 4, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(C7CC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XKILHBCEOXDOFM-PVEIMHDZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 608.91, ALogP 9.78, HBA 4, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(CC(=O)O)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CSFVAFSXOJWKAO-CATTVGIASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 626.88, ALogP 8.53, HBA 5, HBD 1, PSA 81.42, QED 0.27
Compound (SMILES): CC(=O)n1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: FCRHENABFDYBAH-CEJXBKOESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 520.76, ALogP 7.44, HBA 4, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(S(C)(=O)=O)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WNPRTODMFDBUTE-QROXQBBHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 556.81, ALogP 6.59, HBA 5, HBD 1, PSA 89.26, QED 0.42
Compound (SMILES): CCC(=O)n1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: KGQCBUCYAZMWBC-WKSHVXBWSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 534.79, ALogP 7.83, HBA 4, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: XNPIJCHKBZNPOM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 386.86, ALogP 4.01, HBA 4, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: ZNPZGOBHXUQPMI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 352.42, ALogP 3.35, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: QQZTYBGLBQYXKC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 428.51, ALogP 5.02, HBA 4, HBD 2, PSA 89.26, QED 0.44
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIKey: DDVOBBSPGYGZLQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.52, ALogP 5.02, HBA 4, HBD 2, PSA 92.34, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
InChIKey: JEBYJPLNSNMWCD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 484.58, ALogP 4.88, HBA 4, HBD 2, PSA 92.34, QED 0.37
Compound (SMILES): O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCl)cc2)cc1
InChIKey: SHRCVZJKZJGIHQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.27, ALogP 2.87, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: JGSGTTUWKURMHZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 422.92, ALogP 3.56, HBA 5, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: AXLPTBKZGGUQOH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 414.91, ALogP 4.11, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: QLSPOFGIYOANEW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 449.36, ALogP 4.77, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCCCc2ccccc2)cc1
InChIKey: LVNIRKVTQANHFY-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.49, ALogP 4.56, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): Cc1cc(/C=C/CNCCC(=O)O)ccc1OCCCCc1ccccc1
InChIKey: MJVCPNGPPZCSFA-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.49, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1Cl
InChIKey: ZJHORWWLGGSPHB-UXBLZVDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.91, ALogP 4.82, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): COc1cc(OCCCCc2ccccc2)ccc1/C=C/CNCCC(=O)O
InChIKey: RZVBWPXYDFOCRF-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.49, ALogP 4.17, HBA 4, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): Cc1cc(OCCCCc2ccccc2)ccc1/C=C/CNCCC(=O)O
InChIKey: GAUBCPICJGRPMP-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.49, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)C1CN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)C1
InChIKey: ZSUDJDWTJJCLOM-XBXARRHUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.45, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): O=C(O)C1CCN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)CC1
InChIKey: KVNGEXIYCPPLSD-XBXARRHUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.5, ALogP 4.51, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C/C(=C\c1ccc(OCCCCc2ccccc2)cc1)CNCCC(=O)O
InChIKey: FPOGVZINQXODPA-HTXNQAPBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.49, ALogP 4.56, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)CCNCC1=Cc2ccc(OCCCCc3ccccc3)cc2CC1
InChIKey: OKMUTJSBRCJDJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.5, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CC1=C(CNCCC(=O)O)CCc2cc(OCCCCc3ccccc3)ccc21
InChIKey: BZGGHTWONOCPSL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.53, ALogP 4.87, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21
InChIKey: CXHSQOQGMSWNKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 405.54, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCCc2cc(OCCCCc3ccccc3)ccc21
InChIKey: MQROVHDBIFKVPX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.57, ALogP 5.21, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)C(=O)OC2)cc1
InChIKey: IPUXISVPZLIZNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 344.39, ALogP 2.05, HBA 5, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC(=O)OCO/N=[N+](/[O-])N1CCC[C@@H]1C(=O)OCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: VKVMVOYMHRMXOY-HIDJJAHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 573.58, ALogP 2.4, HBA 11, HBD 0, PSA 163.94, QED 0.08
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1N2[C@H]4O[C@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)[C@@H]2O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: RYOONJOVNVZTKA-RFQDSNSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1077.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: PKBIMJADIDERSN-ZWZIQLJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1037.22
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5
InChIKey: GSQYWNQTRDEUEA-LJOSRPNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 997.15, ALogP 2.92, HBA 16, HBD 6, PSA 189.72, QED 0.22
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5
InChIKey: BJGJEHKSYZQQRY-RNFGUWEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 957.09, ALogP 2.14, HBA 16, HBD 6, PSA 189.72, QED 0.19
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@H]5[C@@H](C2)N(CC2CC2)CC[C@@]351)O[C@@H]1N2[C@H]4O[C@]3(CC[C@H]4[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)[C@@H]2O[C@]12CC[C@H]1[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: AKRUZRBHEYKLPW-PTFQVOMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig forebrain homogenates
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1029.29
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: NXSDVVJKXUGRLC-IMKBVMFZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant F7a using S-2288 as substrate after 15 mins by competitive binding assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 710.9, ALogP 3.39, HBA 6, HBD 6, PSA 183.34, QED 0.05
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Cc1ccccc1
InChIKey: YSOAAENCNHGJBY-IMKBVMFZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant F7a using S-2288 as substrate after 15 mins by linear fitting analysis
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 690.85, ALogP 4.2, HBA 6, HBD 6, PSA 175.5, QED 0.05
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Cc1ccccc1
InChIKey: YSOAAENCNHGJBY-PUPDPRJKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant F7a using S-2288 as substrate after 15 mins by competitive binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 690.85, ALogP 4.2, HBA 6, HBD 6, PSA 175.5, QED 0.05
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)C#CCN(C3CC3)C3CC3)cc2c1Nc1cccc(Br)c1
InChIKey: QNVUBJWWBBKDIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.4, ALogP 5.18, HBA 5, HBD 2, PSA 81.05, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(I)cc1
InChIKey: WBNNEEYZLOFWOS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 506.37, ALogP 4.06, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: PQQLODYVGLJYKM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.97, ALogP 3.66, HBA 4, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIKey: JVYZFCMVEWGRSN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 263.32, ALogP 1.14, HBA 4, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCNC(=N)N
InChIKey: NUJKROBYYGWCPQ-HOTGVXAUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated for 1 hr followed by Pyr-RTKR-AMC addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 428.58, ALogP -1.39, HBA 6, HBD 8, PSA 201.24, QED 0.08
Compound (SMILES): NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
InChIKey: DTPSXFMGMQOVTG-STEQJIOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using Lys4 monomethylated histone H3 peptide as substrate assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): NC1CC1c1c(F)c(F)c(F)c(F)c1F
InChIKey: NZZZWLLBMMVQQY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.14, ALogP 2.2, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): NC1CC1c1cccc(F)c1OCc1ccccc1
InChIKey: UQQFXBLESPXLHL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.31, ALogP 3.22, HBA 2, HBD 1, PSA 35.25, QED 0.91