lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIKey: ASLHIRDCUBBIEL-CTYIDZIISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.87, ALogP 4.86, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): COc1cc(C)nn1C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: KJEKFLMCRQCNRL-CTYIDZIISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.87, ALogP 4.86, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cc1cnn(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIKey: SSMMCKPZYZKUOL-CTYIDZIISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.84, ALogP 4.85, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(N[C@H]1CC[C@H](Cn2cc(Cl)c(CO)n2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: MRZCTSJNLTVOQB-AULYBMBSSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.29, ALogP 4.69, HBA 4, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CCc1cc(C)nn1C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: CQDAKWJVFKETDG-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 427.9, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCc1cc(C)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIKey: KUKANTJOKSAEMK-CZIWCDLHSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 2026 nM (pChEMBL 5.690000057220459)
Descriptors: MW 427.9, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCc1nn(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1Cl
InChIKey: WYPKJBZTZFZUPF-CTYIDZIISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Homogeneous Time-Resolved Fluorescence Assay: Chinese hamster ovary (CHO) cells expressing either the human or rat recombinant CRF-1 or human CRF-2alpha (Chen et al, Proc Natl Acad Sci USA 90, 8967-8971, 1993; Liaw et al, Endocrinology 137, 72-77, 1996) are propagated in Dulbecco's modified Eagle medium supplemented with 10% foetal calf serum, non-essential amino acids, 100 U/ml penicillin, 100 mg/l streptomycin and 1 g/l geneticin. CHO cells expressing the rat CRF-2beta receptor (Wu et al, Endocrinology 148, 1675-1687, 2007) are propagated in HAM's-F12 Glutamax supplemented with 10% foetal calf serum, 100 IU/ml penicillin, 100 mg/l streptomycin, 600 ug/ml hygromycin, 10 ug/ml blasticidin and induced with 1 ug/ml of tetracyclin for 24 hours prior to experimentation. For cyclic AMP determinations the Homogeneous Time-Resolved Fluoresce (HTRF) CAMP dynamic 2 kit (Cisbio International, France) was used as per manufacturers' instructions.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 462.34, ALogP 6.07, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Nc1nc(N)c2ccc(-c3ccccc3N)cc2n1
InChIKey: LVJUSLNXDRMERX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 3922 nM (pChEMBL 5.409999847412109)
Descriptors: MW 251.29, ALogP 2.04, HBA 5, HBD 3, PSA 103.84, QED 0.57
Compound (SMILES): COc1ccc(OC)c(-c2ccc3c(N)nc(N)nc3c2)c1
InChIKey: IFLADHLPWSCQJK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.33, ALogP 2.48, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1ccc(CO)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: QIAAYDXVTJFGSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 310.36, ALogP 2.27, HBA 6, HBD 3, PSA 107.28, QED 0.68
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1cccc2[nH]ccc12
InChIKey: FFTBXPJZLDTUDN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 289.34, ALogP 3.25, HBA 4, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(Cn3ccnc3)c(-c3ccc(CO)c(CO)c3)cc2n1
InChIKey: KHXQSOCPVWGFGA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 376.42, ALogP 1.69, HBA 8, HBD 4, PSA 136.1, QED 0.42
Compound (SMILES): [C-]#[N+]c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: NUIZNEMWHDKGNI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 275.32, ALogP 3.32, HBA 4, HBD 2, PSA 82.18, QED 0.67
Compound (SMILES): [C-]#[N+]c1cc(N)cc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: LRLRSANUFXZHLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 290.33, ALogP 2.9, HBA 5, HBD 3, PSA 108.2, QED 0.47
Compound (SMILES): [C-]#[N+]Cc1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: FFCMYKPNNBWSOB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 289.34, ALogP 3.19, HBA 4, HBD 2, PSA 82.18, QED 0.71
Compound (SMILES): Cc1cc2nc(-c3ccc4c(N)nc(N)nc4c3)n(CCCO)c2cc1C
InChIKey: KDNYRYCRFHVZNX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.44, ALogP 2.81, HBA 7, HBD 3, PSA 115.87, QED 0.51
Compound (SMILES): COc1ccc2nc(SCCC(C)(F)F)n(-c3ccc4c(N)nc(N)nc4c3)c2c1
InChIKey: IYGGBRFBQQVMSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.48, ALogP 4.28, HBA 8, HBD 2, PSA 104.87, QED 0.44
Compound (SMILES): COc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1Cl
InChIKey: ATVFRKJIVAFJQN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 453.92, ALogP 3.41, HBA 10, HBD 3, PSA 137.99, QED 0.38
Compound (SMILES): COc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1C
InChIKey: KDHIRSJXSHFBMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.5, ALogP 3.07, HBA 10, HBD 3, PSA 137.99, QED 0.39
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1cnc2[nH]ccc2c1
InChIKey: JTOMSJOIFXSANF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 290.33, ALogP 2.65, HBA 5, HBD 3, PSA 106.5, QED 0.5
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1cc(CO)ncc1Cl
InChIKey: HYKSNPURZZNCNE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 315.76, ALogP 2.31, HBA 6, HBD 3, PSA 110.94, QED 0.67
Compound (SMILES): COc1nc(CO)ncc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: NFUZPVBLDCGSHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 312.33, ALogP 1.06, HBA 8, HBD 3, PSA 133.06, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(-c1nccs1)n2-c1ccc2c(N)nc(N)nc2c1
InChIKey: MLRYLGRISSFLSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.45, ALogP 3.04, HBA 10, HBD 2, PSA 134.83, QED 0.43
Compound (SMILES): COc1cc(-c2cc3nc(N)nc(N)c3cc2C)cc(OC)c1OC
InChIKey: XNKZSTYYGUUJMG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 340.38, ALogP 2.8, HBA 7, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): COc1cc2c(cc1CO)nc(-c1nccs1)n2-c1ccc2c(N)nc(N)nc2c1
InChIKey: AKOLUXJGSSGNIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.47, ALogP 2.76, HBA 10, HBD 3, PSA 137.99, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)NC2CC2)cn1
InChIKey: NWMXUWGTUPIHCX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 367.38, ALogP 3.66, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)NC2CCOCC2)cn1
InChIKey: RKAXYUZQFLSKQW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.43, ALogP 3.67, HBA 6, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCOCC2)cn1
InChIKey: ZBSKQMBBDAMUGZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.41, ALogP 3.24, HBA 6, HBD 0, PSA 77.69, QED 0.66
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCSCC2)cn1
InChIKey: AZCTWLTXICQZTD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 413.47, ALogP 3.95, HBA 6, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: VCGRFBXVSFAGGA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 445.47, ALogP 2.63, HBA 7, HBD 0, PSA 102.6, QED 0.59
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C2(O)COC2)cn1
InChIKey: LRAROYWIRIHNSU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.35, ALogP 2.98, HBA 6, HBD 1, PSA 77.61, QED 0.76
Compound (SMILES): COC(=O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2C)nc1
InChIKey: QHPJCADMROVZOO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.78, ALogP 4.06, HBA 6, HBD 0, PSA 74.45, QED 0.64
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)O)cn1
InChIKey: GSYQJUXQFDAEFC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 344.75, ALogP 3.98, HBA 5, HBD 1, PSA 85.45, QED 0.75
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)NCC(F)(F)F)cn1
InChIKey: YJMBMXMMKOPBLD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 425.79, ALogP 4.57, HBA 5, HBD 1, PSA 77.25, QED 0.63
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)NCC2CC2)cn1
InChIKey: MBRABNLWKANAQU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.86, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)NC(C)C)cn1
InChIKey: QXXHRDARSLCBQO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 385.85, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)NC2CC2)cn1
InChIKey: DTNAXROICAPJTO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.84, ALogP 4.17, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)NC2CCOCC2)cn1
InChIKey: XQHRCBXORFSYSR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 427.89, ALogP 4.19, HBA 6, HBD 1, PSA 86.48, QED 0.63
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)N2CCOCC2)cn1
InChIKey: BVFJTUGLGFIJID-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 413.86, ALogP 3.75, HBA 6, HBD 0, PSA 77.69, QED 0.63
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)N2CCSCC2)cn1
InChIKey: KEJSHHZFSWNGBI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.93, ALogP 4.47, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NCC(F)(F)F)cn1
InChIKey: VFBJFRMXGQEJGN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 427.33, ALogP 4.19, HBA 5, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NC(C)C)cn1
InChIKey: PNTZHPLHKAMZAC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 387.39, ALogP 4.04, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NC2CCOCC2)cn1
InChIKey: OZPDTGUHKZLDCP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 429.42, ALogP 3.81, HBA 6, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): COC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIKey: XJRWKCPGEHIXTF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.31, ALogP 4.12, HBA 6, HBD 0, PSA 74.45, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIKey: RKUIZVUZCGJMEE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 377.32, ALogP 3.69, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): CCNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIKey: TVXWVEJQIZOHDS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.35, ALogP 4.08, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): O=C(NCCO)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIKey: UIWGHRBZCGLTEA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.35, ALogP 3.06, HBA 6, HBD 2, PSA 97.48, QED 0.62
Compound (SMILES): O=C(NCC1CC1)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIKey: GKMKRWRHGQFUEC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.39, ALogP 4.47, HBA 5, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIKey: XQYUBEDCTFABNP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 405.38, ALogP 4.47, HBA 5, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIKey: WTMPMEMSQJFULV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Radioligand Binding Assay: Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a concentration of 1 nM for α1, α2, α3 subunits and 0.5 nM for α5 subunits and the test compound in the range of 10-10−3x10−6 M. Nonspecific binding was defined by 10−5 M diazepam and typically represented less than 5% of the total binding. Assays were incubated to equilibrium for 1 hour at 4 C. and harvested onto GF/C uni-filters (Packard) by filtration using a Packard harvester and washing with ice-cold wash buffer (50 mM Tris; pH 7.5). After drying, filter-retained radioactivity was detected by liquid scintillation counting.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.36, ALogP 4.23, HBA 5, HBD 1, PSA 77.25, QED 0.67