lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C
InChIKey: ZECIXPXSTBBHEA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 379.4, ALogP 3.32, HBA 7, HBD 3, PSA 107.14, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1
InChIKey: CHUOPMMSYZADNG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 405.44, ALogP 3.89, HBA 7, HBD 3, PSA 107.14, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cnc1C
InChIKey: SSJNHILJVCWCBY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 362.4, ALogP 2.58, HBA 8, HBD 3, PSA 120.03, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ncc1C
InChIKey: JSFKRGALSAXHRE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 362.4, ALogP 2.58, HBA 8, HBD 3, PSA 120.03, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: RJKPIFNQHUDFCH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)c(F)cc1C
InChIKey: DLNLXEFBJJNDKY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 393.43, ALogP 3.71, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3ccn(C)n3)n3ncc(C#N)c3n2)ccc1C
InChIKey: ZGWIANJLTUAFCA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 401.43, ALogP 3.09, HBA 9, HBD 3, PSA 124.96, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3cn(C)cn3)n3ncc(C#N)c3n2)ccc1C
InChIKey: BVIIISKMMOOOPF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 401.43, ALogP 3.09, HBA 9, HBD 3, PSA 124.96, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3ccn(CCO)n3)n3ncc(C#N)c3n2)ccc1C
InChIKey: CBOPBLLJBOXTGE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 431.46, ALogP 2.54, HBA 10, HBD 4, PSA 145.19, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3cn(CCO)cn3)n3ncc(C#N)c3n2)ccc1C
InChIKey: VGGAHNIUPINIMY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 431.46, ALogP 2.54, HBA 10, HBD 4, PSA 145.19, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3ccn(CCN(C)C)n3)n3ncc(C#N)c3n2)ccc1C
InChIKey: RQPKGZKBYDMFSA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 458.53, ALogP 3.11, HBA 10, HBD 3, PSA 128.2, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3ccn(CCN4CCCC4)n3)n3ncc(C#N)c3n2)ccc1C
InChIKey: ZOFWAUNCGRMNQQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 484.57, ALogP 3.65, HBA 10, HBD 3, PSA 128.2, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3ccn(CCN4CCOCC4)n3)n3ncc(C#N)c3n2)ccc1C
InChIKey: UWEASAUTZDPGSQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 500.57, ALogP 2.88, HBA 11, HBD 3, PSA 137.43, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3cn(CCN(C)C)cn3)n3ncc(C#N)c3n2)ccc1C
InChIKey: IWCIJCUINAFMKJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 458.53, ALogP 3.11, HBA 10, HBD 3, PSA 128.2, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3cn(CCN4CCCC4)cn3)n3ncc(C#N)c3n2)ccc1C
InChIKey: QGXBNDQAKMVCOI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 484.57, ALogP 3.65, HBA 10, HBD 3, PSA 128.2, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(Nc3cn(CCN4CCOCC4)cn3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GAYRUQZKFOFHPT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 500.57, ALogP 2.88, HBA 11, HBD 3, PSA 137.43, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1Cl
InChIKey: FRWITQJDNXCJOU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 397.83, ALogP 2.77, HBA 8, HBD 3, PSA 116.37, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: JZGZHEWXWLRKHN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 377.41, ALogP 2.42, HBA 8, HBD 3, PSA 116.37, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C
InChIKey: KZBVYCAEPIFCJY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 395.4, ALogP 2.56, HBA 8, HBD 3, PSA 116.37, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C1CC1
InChIKey: QDTAMOQNSBQTOV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 403.45, ALogP 2.99, HBA 8, HBD 3, PSA 116.37, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1
InChIKey: NZHHTGUIOVTGGZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 421.44, ALogP 3.13, HBA 8, HBD 3, PSA 116.37, QED 0.56
Compound (SMILES): O=C1OCc2cc([C@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21
InChIKey: LWJLEEIEJFIXSK-VRTQEHCBSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.52, ALogP 1.04, HBA 10, HBD 0, PSA 115.57, QED 0.5
Compound (SMILES): O=C1OCc2cc([C@@H]3CN4CCN(C(=O)C5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)ccc21
InChIKey: KWCOFABCDVCDID-BGKUMUJYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.52, ALogP 1.04, HBA 10, HBD 0, PSA 115.57, QED 0.5
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: VNGPUXDFCYCCNK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 484.99, ALogP 4.55, HBA 8, HBD 1, PSA 94.7, QED 0.39
Compound (SMILES): CC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: FSFFGNVXROLSPZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.56, ALogP 5.04, HBA 9, HBD 1, PSA 111.77, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: JOZYIPJFVAJONN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inhibition of sodium current at holding potential of -125 mV measured for 3 to 5 mins by whole cell voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.55, ALogP 4.92, HBA 8, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccncc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: NOFWVCGRUPOVAV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 5.58, HBA 7, HBD 1, PSA 89.77, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: OIKCTIPDHMRZCY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.57, ALogP 4.89, HBA 7, HBD 2, PSA 88.91, QED 0.39
Compound (SMILES): Cn1cc(-c2cccc3ccccc23)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: HDIGSTSACBKTDQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.52, ALogP 4.65, HBA 6, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): Cn1cc(-c2cccc3c2CCNC3)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: KWGPACHQZNIKFQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.54, ALogP 3.14, HBA 7, HBD 2, PSA 88.91, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C3CC(c4ccccc4)=NO3)n2)cc1
InChIKey: GPBDAISQSIENJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.51, ALogP 3.77, HBA 7, HBD 1, PSA 107.53, QED 0.67
Compound (SMILES): CNCc1ccc(C2=NOC(c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)C2)cc1
InChIKey: QMOZBCQSKGXIJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.58, ALogP 3.49, HBA 8, HBD 2, PSA 119.56, QED 0.55
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)ccc1O
InChIKey: SBOBWTGREHDFLR-YSZBQJHXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.47, ALogP 4.16, HBA 4, HBD 4, PSA 91.36, QED 0.4
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccccc2C(=O)O)cc1O
InChIKey: VPRDEDQBTIFZDM-USOMCTOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.57, ALogP 5.52, HBA 5, HBD 5, PSA 128.66, QED 0.18
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2cccc(C(=O)O)c2)cc1O
InChIKey: VPXYFCGMNYLWOG-USOMCTOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505.57, ALogP 5.52, HBA 5, HBD 5, PSA 128.66, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: KZTDMJBCZSGHOG-XJIZABAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]IBNtxA from KOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1228.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CMLZKSBRKCVZFQ-XJIZABAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]IBNtxA from KOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1338.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PLEWPETUXJJPAG-ZROXWVHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]IBNtxA from KOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1242.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HBJAMLZONVXFEV-ZROXWVHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]IBNtxA from KOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1352.39
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: KUICHCUXYZKNOO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.4, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: SQAVTBVSLRAJAT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.3, ALogP 3.59, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(C(F)(F)F)c1
InChIKey: GOKALPUCIXWJLV-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 217.15, ALogP 2.95, HBA 2, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): O=[N+]([O-])/C=C/c1c(F)c(F)c(F)c(F)c1F
InChIKey: LBBACRWAXVCTNR-OWOJBTEDSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 239.1, ALogP 2.63, HBA 2, HBD 0, PSA 43.14, QED 0.26
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1CCN(C)CC1
InChIKey: AYGOUVZBEXIJRN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.49, ALogP 4.56, HBA 5, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1C1CCN(C)CC1
InChIKey: GLWBJILVHXSPHS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.4, ALogP 5.59, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1
InChIKey: ZJTOGZMETAQOQK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.5, ALogP 3.39, HBA 7, HBD 2, PSA 98.94, QED 0.5
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(CCO)CC1
InChIKey: JFYPCCUGICRVGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.51, ALogP 2.87, HBA 7, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1
InChIKey: HHAAZROPDZNJCJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.47, ALogP 3.03, HBA 6, HBD 2, PSA 100.79, QED 0.59
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccc(C(=O)O)cc2)cc1O
InChIKey: UZOHOGNUODEPEP-USOMCTOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified human thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 505.57, ALogP 5.52, HBA 5, HBD 5, PSA 128.66, QED 0.18
Compound (SMILES): C[C@]1(c2ccccc2)C[C@H](c2ccc(O)cc2)Nc2ccc(C(=N)N)cc21
InChIKey: OXFMSTZSZNVIGR-FYYLOGMGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human coagulation factor 7A
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.46, ALogP 4.54, HBA 3, HBD 4, PSA 82.13, QED 0.41
Compound (SMILES): COc1cc([C@H]2C[C@H](c3ccccc3)c3cc(C(=N)N)ccc3N2)ccc1O
InChIKey: TYTZMIYQVOBRMU-YLJYHZDGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human coagulation factor 7A
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.46, ALogP 4.37, HBA 4, HBD 4, PSA 91.36, QED 0.4
Compound (SMILES): OC[C@H](O)[C@@H]1NC[C@@H]1O
InChIKey: ZHKBAXKKOKQMPN-VAYJURFESA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P56526
Assay: Inhibition of Aspergillus niger alpha-glucosidase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CNC[C@H]1O
InChIKey: MRFFNLOQLBWKPJ-JGWLITMVSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee bean alpha-galactosidase
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.26
Compound (SMILES): CC[C@@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: WDFAPBKJJDIOFL-RFSUHJQQSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCO[N+](=O)[O-])cc(O)c12
InChIKey: BUNRKGHMULWETB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 401.33, ALogP 2.52, HBA 9, HBD 1, PSA 130.5, QED 0.38
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIKey: JJHMXDAHWPCYMT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.33, ALogP 3.34, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12
InChIKey: RLWABUVFCFPHBN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.38, ALogP 3.3, HBA 9, HBD 1, PSA 130.5, QED 0.33
Compound (SMILES): CCCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIKey: NIQKIKPMFAZZRN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.39, ALogP 4.12, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCCCCCO[N+](=O)[O-])cc(O)c12
InChIKey: JZPKLNNQLOSPDK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.44, ALogP 4.08, HBA 9, HBD 1, PSA 130.5, QED 0.27
Compound (SMILES): CCCCCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIKey: DYKMXTWELNAWLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.44, ALogP 4.9, HBA 6, HBD 1, PSA 78.13, QED 0.57
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCO[N+](=O)[O-]
InChIKey: OQRSILUAVKQWCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.36, ALogP 2.07, HBA 11, HBD 1, PSA 156.8, QED 0.23
Compound (SMILES): CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIKey: VSAHDTCJKXELSL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.37, ALogP 2.88, HBA 8, HBD 1, PSA 104.43, QED 0.65
Compound (SMILES): [11CH3]Nc1ccc(C(=O)C2CCN([C@H]3Cc4ccccc4C[C@@H]3O)CC2)cc1
InChIKey: MDFFDSDCXAZBFF-DAIHTVOISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 3.15, HBA 4, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CNc1ccc(C(=O)C2CCN(C3Cc4ccccc4CC3O)CC2)cc1
InChIKey: MDFFDSDCXAZBFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 364.49, ALogP 3.15, HBA 4, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(c1cncc(F)c1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: HOTVFJCXEBPMNH-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.42, ALogP 2.64, HBA 4, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cc1=O
InChIKey: VUEQNSGUZRWOMA-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.46, ALogP 1.81, HBA 5, HBD 1, PSA 62.54, QED 0.84
Compound (SMILES): Cn1c(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cccc1=O
InChIKey: PDZSPBVAGPDJDW-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 366.46, ALogP 1.81, HBA 5, HBD 1, PSA 62.54, QED 0.84
Compound (SMILES): O=C(c1ccc(F)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: KVLAHFTWJKSPNJ-RTBURBONSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.42, ALogP 2.64, HBA 4, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): O=C(c1cccnc1F)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: KRLKCIZEBPFNDM-RTBURBONSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.42, ALogP 2.64, HBA 4, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cc1
InChIKey: NYUJGEOQKTXABR-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 378.52, ALogP 3.18, HBA 4, HBD 1, PSA 43.78, QED 0.83
Compound (SMILES): CNc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cc1
InChIKey: MDFFDSDCXAZBFF-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.49, ALogP 3.15, HBA 4, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(c1ccc(OCCF)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: IVSNCPPNDXXHRP-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 398.48, ALogP 2.85, HBA 5, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): O=C(c1ncccc1OCCF)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: OJZJJTRELXNKFW-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.48, ALogP 2.85, HBA 5, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): Cn1cccc1C(=O)C1CCN([C@@H]2Cc3c(N)cccc3C[C@H]2O)CC1
InChIKey: YHGTWWKXHADQAX-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.47, ALogP 2.03, HBA 5, HBD 2, PSA 71.49, QED 0.65
Compound (SMILES): Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3cccnc3)CC1)[C@H](O)C2
InChIKey: DLTBIZOFLFQWQP-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 351.45, ALogP 2.09, HBA 5, HBD 2, PSA 79.45, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)CC2)cn1
InChIKey: NKPJJBNDFZTMMX-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 365.48, ALogP 2.4, HBA 5, HBD 2, PSA 79.45, QED 0.64
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)CC2)cn1
InChIKey: LQDJVRIMEUAOSW-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 5680 nM (pChEMBL 5.25)
Descriptors: MW 381.48, ALogP 2.1, HBA 6, HBD 2, PSA 88.68, QED 0.62
Compound (SMILES): Cn1cccc1C(=O)C1CCN([C@@H]2Cc3cccc(N)c3C[C@H]2O)CC1
InChIKey: XBRHTDSVNIIZNF-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 353.47, ALogP 2.03, HBA 5, HBD 2, PSA 71.49, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: YXFLMKWLBYKTKG-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.45, ALogP 2.45, HBA 4, HBD 1, PSA 45.47, QED 0.87
Compound (SMILES): Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)c1
InChIKey: VEXGYOSSYSYAOR-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.45, ALogP 2.45, HBA 4, HBD 1, PSA 45.47, QED 0.87
Compound (SMILES): O=C(c1cccnc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: UPRCGEQMNRBTJD-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.43, ALogP 2.5, HBA 4, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cn1
InChIKey: UFQVFENMKGBUDA-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 350.46, ALogP 2.81, HBA 4, HBD 1, PSA 53.43, QED 0.87
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cn1
InChIKey: GSCBLXZNTKMGDD-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 366.46, ALogP 2.51, HBA 5, HBD 1, PSA 62.66, QED 0.84
Compound (SMILES): COc1cccnc1C(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: PMCMBOOIDHLTGJ-RTBURBONSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 366.46, ALogP 2.51, HBA 5, HBD 1, PSA 62.66, QED 0.84
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)ccc3oc2c1
InChIKey: COOBKIBQQIIVKX-YBJOZTBGSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 582.51, ALogP -1.6, HBA 15, HBD 8, PSA 238.2, QED 0.15
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(C)C)CC1
InChIKey: GLPPLVUGEIUTSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.53, ALogP 3.46, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(C)CC1
InChIKey: XIGZAONAJMZWKN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.51, ALogP 3.07, HBA 7, HBD 2, PSA 96.61, QED 0.63
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: YVFFXPPCYCZALQ-OKILXGFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.51, ALogP 3.12, HBA 7, HBD 3, PSA 105.4, QED 0.56