lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: NDMODESSMWGHBK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 272.22, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JTOBXLVKTKGLSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 258.19, ALogP 4.15, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: MSRLFKAAHSYYJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.25, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZXAIYPYVRUXIRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.3, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): NCC1(c2cccc3ccccc23)CCCCC1
InChIKey: XWHBDOLRNWCIGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2cccc3ccccc23)CCCCC1
InChIKey: WQBHQWJJWWMKPS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2cccc3ccccc23)CCCCC1
InChIKey: UTQLEVQLADDVHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SAARGPSTPXUSIL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: XAXLSVQFDZVYNG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JKRXUDRMEIXFBV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 286.25, ALogP 4.93, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OBWKCACUZGJXHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(N)C1(c2cccc3ccccc23)CCCCC1
InChIKey: UKMRWNNKRBSVIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 7296 nM (pChEMBL 5.139999866485596)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: GXDMUUDAPHURSU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1
InChIKey: VRVDHYBVMARMIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.32, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: DIOWQSMFSBKMCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: JWGAGXNBADXJOE-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 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: OTPNHPXNYRVULV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1.Cl
InChIKey: YQDMPWIZQSYQGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
InChIKey: CJRZFRLQNHKDCY-ZOWXZIJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Competitive binding affinity to rat androgen receptor
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 75.4, QED 0.51
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC1(C)C
InChIKey: WXVIJGGWLVLLLN-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.44, ALogP 5.15, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: IDTNHWABXAOVGP-WVDJIFEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.89, ALogP 5.8, HBA 3, HBD 3, PSA 66.15, QED 0.48
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1
InChIKey: FMZKGKLLLCYGJW-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 509.98, ALogP 7.37, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: FEKIYUBTGQLEBI-AMXDTQDGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.94, ALogP 6.58, HBA 3, HBD 3, PSA 66.15, QED 0.41
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NC1CCCCC1
InChIKey: BQZKKRYIQPCEKF-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 502.01, ALogP 7.5, HBA 3, HBD 3, PSA 66.15, QED 0.35
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AHKCYKRBIXSIRI-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: VSLUKKXMNNSNBH-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.98, ALogP 7.7, HBA 4, HBD 3, PSA 75.38, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5c(Cl)c[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: XGOWPHQTSIPOSD-WHDAMIPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 560.43, ALogP 8.35, HBA 4, HBD 3, PSA 75.38, QED 0.23
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2
InChIKey: NFDKLTXYOHDKAJ-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.52, ALogP 6.77, HBA 5, HBD 3, PSA 84.61, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: KXBCOYPJDWNGLS-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 520.97, ALogP 7.56, HBA 4, HBD 3, PSA 89.94, QED 0.26
Compound (SMILES): COC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: RKWUBBSWFVETMO-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 519.55, ALogP 6.82, HBA 5, HBD 3, PSA 92.45, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(N(C)C)cc1
InChIKey: JMROMRUWLLLAJR-RKOGDMNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 504.58, ALogP 7.1, HBA 4, HBD 3, PSA 69.39, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: PEEQAQFTZGENDO-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1
InChIKey: DIAWBONHWJRWKZ-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIKey: ZRFGZMFRRNHMLW-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: NQOZPTYIJQUKTJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MOMPUOVKLQCIDO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.04, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: BDYLGPUIUMBDQP-CZTZKLFOSA-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 422.55, ALogP 3.3, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: inhibition of ROS
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: IQIKXZMPPBEWAD-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of Cav3.3 in human HEK293 cells measured under hyperpolarizing conditions by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 380.41, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type Cav1.2 at -80 mV holding potential by tandard voltage-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.39, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP -0.33, HBA 9, HBD 1, PSA 127.43, QED 0.76
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1
InChIKey: AXOLRCIOEXAHNJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 495.71, ALogP 5.91, HBA 7, HBD 1, PSA 98.25, QED 0.22
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEIBXMZRLHAMLO-LANMVBEMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1506.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-FHILOCCJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1635.93
Compound (SMILES): O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 147.18, ALogP 0.97, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 assessed as inhibition of ERK phosphorylation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.68, ALogP 4.82, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-RKQHYHRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: DRXYRGZBQBAOCU-XJWTZCLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 483.49, ALogP -0.15, HBA 12, HBD 1, PSA 183.82, QED 0.3
Compound (SMILES): CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: GBYHMYCPXLFBCT-ZNJPAIRDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 539.6, ALogP 1.41, HBA 12, HBD 1, PSA 183.82, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-MBJXGIAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JMWXVVGVHXWFKB-LBELIVKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 399.37, ALogP -1.63, HBA 11, HBD 1, PSA 166.75, QED 0.39
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KMOHNHAMLMMLSK-ZFYZTMLRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 273.26, ALogP -3.34, HBA 8, HBD 4, PSA 148.54, QED 0.42
Compound (SMILES): O=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CXTMBWBHTXAOFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibition of mGluR4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.49, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: JUCWZKDTWSKUAW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of CU-6PMN from human RXRalpha LBD incubated for 2 hrs by fluorescence based assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 256.3, ALogP 3.28, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: MGJFEYSWQNHPIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: BWNUDKFBKGPSBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: UYOFBWPHHSPSSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells under serum-free condition after 1 hr by dose response curve/dynamic mass redistribution optical biosensor assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: GOWIOGNRWWZDKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.44, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: ADLYBSSJKFIGDM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SWGXYEDZLLHJJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 425.55, ALogP 6.65, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Br)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NWQVIYMBFIYAIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.45, ALogP 7.41, HBA 4, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3c(Cl)cccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IQVNZSWHYXIDAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: WORXHPZHYHJBAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA binary complex
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.99, ALogP 7.44, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZXAIYPYVRUXIRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.3, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: XAXLSVQFDZVYNG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JKRXUDRMEIXFBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.25, ALogP 4.93, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OBWKCACUZGJXHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75