lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCN1CCCCCC1
InChIKey: OCHXVGJJZPQADG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 388.58, ALogP 5.09, HBA 5, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): CCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCCN1CCCCCC1
InChIKey: MLQDXVXICJJVEK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 402.6, ALogP 5.48, HBA 5, HBD 0, PSA 42.31, QED 0.39
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1
InChIKey: UHGFQOOTYMEKKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 332.51, ALogP 4.28, HBA 4, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1
InChIKey: UNBDFJHFKSRECQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 346.54, ALogP 4.67, HBA 4, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCCCCN1CCCCCC1
InChIKey: SIYRBRAGYUVHIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 360.57, ALogP 5.06, HBA 4, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCCCCCN1CCCCCC1
InChIKey: QXRIISCCZXCJMS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 374.59, ALogP 5.45, HBA 4, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): CCCCc1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1
InChIKey: SGLZSAXCSGTZKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 346.54, ALogP 4.67, HBA 4, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CCCCc1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1.Cl
InChIKey: RJBCPCDUPOQMRX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 360.57, ALogP 5.06, HBA 4, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): CCCCc1ccc2c(c1)sc(=O)n2CCCCCCN1CCCCCC1
InChIKey: IYBZTLTYGGQYSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.62, ALogP 5.84, HBA 4, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1
InChIKey: UWCJUMUVUHRQQV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 284.41, ALogP 3.21, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Cc1cc(N)nc(CCCCCCc2cc(C)cc(N)n2)c1
InChIKey: QCPNKHMVANSVGN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 1798 nM (pChEMBL 5.75)
Descriptors: MW 298.43, ALogP 3.6, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 3, PSA 107.14, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C(C)C
InChIKey: JNBDYNHGRMSSRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 389.46, ALogP 4, HBA 7, HBD 3, PSA 107.14, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C1CC1
InChIKey: NZAVXDRNAUHQLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.45, ALogP 3.75, HBA 7, HBD 3, PSA 107.14, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C
InChIKey: ZECIXPXSTBBHEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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)cnc1C
InChIKey: SSJNHILJVCWCBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.43, ALogP 3.71, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: JZGZHEWXWLRKHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
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 = 110 nM (pChEMBL 6.960000038146973)
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: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 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 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 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 = 50.5 nM (pChEMBL 7.300000190734863)
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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 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 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 50 nM (pChEMBL 7.300000190734863)
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 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 = 42.5 nM (pChEMBL 7.369999885559082)
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 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 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 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 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 Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 Î¼M [Î³-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 Î¼M target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25Â° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 Î¼L of the stock solution was placed in a 96 well plate followed by addition of 2 Î¼L of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 Î¼M with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25Â° C. and the reaction initiated by addition of 15 Î¼L [Î³-33P]ATP.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 Î¼M [Î³-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 Î¼M target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25Â° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 Î¼L of the stock solution was placed in a 96 well plate followed by addition of 2 Î¼L of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 Î¼M with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25Â° C. and the reaction initiated by addition of 15 Î¼L [Î³-33P]ATP.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human coagulation factor 10a
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human coagulation factor 10a
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human coagulation factor 10a
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]IBNtxA from DOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]IBNtxA from DOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]IBNtxA from DOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]IBNtxA from DOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1352.39
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: KUICHCUXYZKNOO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 287.3, ALogP 3.59, HBA 6, HBD 0, PSA 82.06, QED 0.54
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 p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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(C)C(=O)C1
InChIKey: HHAAZROPDZNJCJ-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 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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human coagulation factor 10a
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 505.57, ALogP 5.52, HBA 5, HBD 5, PSA 128.66, QED 0.18
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CNC[C@H]1O
InChIKey: MRFFNLOQLBWKPJ-JGWLITMVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.26
Compound (SMILES): [11CH3]Nc1ccc(C(=O)C2CCN([C@H]3Cc4ccccc4C[C@@H]3O)CC2)cc1
InChIKey: MDFFDSDCXAZBFF-DAIHTVOISA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 10.1 nM (pChEMBL 8)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 8.36 nM (pChEMBL 8.079999923706055)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.46, ALogP 2.51, HBA 5, HBD 1, PSA 62.66, QED 0.84
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(C)C)CC1
InChIKey: GLPPLVUGEIUTSD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.51, ALogP 3.12, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(N(C)C)CC1
InChIKey: FTFHWXBKWLAUKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.53, ALogP 3.46, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): COCCN1CCN(c2cc3c(Nc4ccc(C)cc4F)c(C(N)=O)nnc3cc2OC)CC1
InChIKey: RCPJYIPGRPCJFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 468.53, ALogP 2.7, HBA 8, HBD 2, PSA 105.84, QED 0.52
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1
InChIKey: RBQJNNSLKGYFSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.53, ALogP 2.43, HBA 8, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1
InChIKey: PQACKXRGXFUJNA-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 411.44, ALogP 2.77, HBA 7, HBD 2, PSA 102.6, QED 0.67
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(OC)CC1
InChIKey: OQRBJCSMJMYEHI-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 439.49, ALogP 3.54, HBA 7, HBD 2, PSA 102.6, QED 0.61
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCS(=O)(=O)CC1
InChIKey: KWARCMYNKYVWMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.5, ALogP 2.16, HBA 8, HBD 2, PSA 127.51, QED 0.59
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(S(C)(=O)=O)CC1
InChIKey: ZXYGWQHDDCMWDI-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 488.55, ALogP 2.01, HBA 8, HBD 2, PSA 130.75, QED 0.54
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1
InChIKey: CPDGCAFPSYOTGO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 454.51, ALogP 2.04, HBA 8, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(=O)[C@@H](C)O)CC1
InChIKey: ZPBNIQBBVBKMAX-CQSZACIVSA-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 482.52, ALogP 1.96, HBA 8, HBD 3, PSA 133.91, QED 0.49
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1
InChIKey: GUYOKNBONQDXMG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 451.55, ALogP 4.52, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(CCO)CC1
InChIKey: GFWISHMJFARXKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.52, ALogP 3.1, HBA 7, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2cc([N+](=O)[O-])ccc12
InChIKey: ZOKSKHWGOAWJSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1
InChIKey: KRFSMLDUZFVINX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: DGCKICNEBFFWGE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using benzyloxycarbonyl-Phe-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.28, ALogP 2.42, HBA 7, HBD 0, PSA 104.33, QED 0.42
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: WQDQVYGCTAVNKI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: XCGFGRFEADLGDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 353.33, ALogP 3.12, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: SIYHDAGPPJTNHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.33, ALogP 2.82, HBA 8, HBD 0, PSA 113.56, QED 0.39
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc([N+](=O)[O-])cc12
InChIKey: WFLDVBITVQPULG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 345.34, ALogP 2.87, HBA 8, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BRRKZDRFDMYVGP-JZYVYDRUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72