lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(C2CCN(c3ccccc3)CC2)n1-c1ccccc1F
InChIKey: NWONMQTVCXNTJJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.44, ALogP 4.35, HBA 4, HBD 0, PSA 33.95, QED 0.7
Compound (SMILES): CCc1nnc(N2CCC(c3ccccc3)CC2)n1-c1ccccc1F
InChIKey: YVBNCDNALNHERK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.44, ALogP 4.35, HBA 4, HBD 0, PSA 33.95, QED 0.7
Compound (SMILES): CCc1nnc(N2CCN(c3ccccc3)CC2)n1-c1ccccc1F
InChIKey: IHBYPCHVQVSJOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.43, ALogP 3.3, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C
InChIKey: CNJJGPFTJIJTFI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.44, ALogP 5.47, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C)c1C
InChIKey: RVUWASDCOIJWGK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.47, ALogP 5.78, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(N)c1C
InChIKey: FKNWKLYWGXANLI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.46, ALogP 5.05, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(N(C)C)c1C
InChIKey: COSMHFNPGNLRJO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.51, ALogP 5.54, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1C
InChIKey: WQVLNNMZFIKSFN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.44, ALogP 5.18, HBA 4, HBD 1, PSA 50.94, QED 0.55
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(CO)c1C
InChIKey: QOWBYARCGMTVPY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.47, ALogP 4.96, HBA 4, HBD 1, PSA 50.94, QED 0.54
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(COC)c1C
InChIKey: ZMZSXHGPFJYKOB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.5, ALogP 5.62, HBA 4, HBD 0, PSA 39.94, QED 0.43
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(CN(C)C)c1C
InChIKey: UWZUJKAFBCTMAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 396.54, ALogP 5.53, HBA 4, HBD 0, PSA 33.95, QED 0.43
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(F)c1C
InChIKey: URNUWJQXXIKCEO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 357.43, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(Cl)c1C
InChIKey: NOHNIZSVZHKRNO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.89, ALogP 6.13, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(Br)c1C
InChIKey: ZTLYEOJHXYOWEI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.34, ALogP 6.23, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C(=O)OC)c1C
InChIKey: XENVFCAEBGMSCI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 397.48, ALogP 5.26, HBA 5, HBD 0, PSA 57.01, QED 0.43
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C(N)=O)c1C
InChIKey: OENQNKITKMLJQZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.47, ALogP 4.57, HBA 4, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C(F)(F)F)c1C
InChIKey: DCTFILWTFZDRIC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.44, ALogP 6.49, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C#N)c1C
InChIKey: WZUXSBMNGNCRPQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 5.34, HBA 4, HBD 0, PSA 54.5, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc([N+](=O)[O-])c1C
InChIKey: NMHFNABMCDUOFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.44, ALogP 5.38, HBA 5, HBD 0, PSA 73.85, QED 0.34
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(CC#N)c1C
InChIKey: APTNDWLDRXDDGL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.48, ALogP 5.54, HBA 4, HBD 0, PSA 54.5, QED 0.46
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C
InChIKey: DAAWESBJYLHFAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 in human SK-N-MC cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 365.44, ALogP 4.74, HBA 5, HBD 0, PSA 67.39, QED 0.52
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1ccccc1F
InChIKey: PNFIZBYDSLBYNC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.39, ALogP 4.7, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccncc3)cc2)n1-c1ccccc1F
InChIKey: DMWCVPWIUOWQDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 330.37, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccc(-c3cccnc3)cc2)n1-c1ccccc1F
InChIKey: IYQZLJJOVXUIJZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.37, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccn3)cc2)n1-c1ccccc1F
InChIKey: WRYCGINDUVPELG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.37, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCCc1cc2ccnc(N)c2o1
InChIKey: BWFQKVVXQBUMPK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-transfected with MD2 and sAP assessed as induction of NF-kappaB activity by reporter gene assay
Measurement: EC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 176.22, ALogP 2.36, HBA 3, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): CCCCc1cc2c(o1)c(N)nc1ccccc12
InChIKey: TVEPYAGOSGVFCI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-transfected with MD2 and sAP assessed as induction of NF-kappaB activity by reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.31, ALogP 3.91, HBA 3, HBD 1, PSA 52.05, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CCc3ccccc3)C2)nc1C
InChIKey: TXYSLOQUANFYQS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.52, ALogP 1.56, HBA 8, HBD 1, PSA 129.46, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CC3CCCCC3)C2)nc1C
InChIKey: WGFQRYABVMIEHB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.55, ALogP 1.9, HBA 8, HBD 1, PSA 129.46, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3C)C2)nc1C
InChIKey: GGTGWEIXAJXKKN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nc1C
InChIKey: YEBSUQZFWGNSHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.49, ALogP 2.54, HBA 8, HBD 1, PSA 129.46, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C)c3)C2)nc1C
InChIKey: OYDVLTHFEYJJPT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platelet count assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C
InChIKey: FZGNWTQJSVKAPD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 476.94, ALogP 2.17, HBA 8, HBD 1, PSA 129.46, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C
InChIKey: GKUTXOAQZPNFCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.49, ALogP 1.66, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C
InChIKey: FIXSKMNOWATHBV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(CO)cc3)C2)nc1C
InChIKey: IQWIOJAQGQOGMO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 472.52, ALogP 1.01, HBA 9, HBD 2, PSA 149.69, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C
InChIKey: HMUNNLCVCTTYGM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.52, ALogP 2.16, HBA 8, HBD 1, PSA 129.46, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: NEMHKCNXXRQYRF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 cell membrane after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.55, ALogP 2.3, HBA 8, HBD 1, PSA 129.46, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1C
InChIKey: LMMAPNCJSSIUOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.54, ALogP 2.44, HBA 8, HBD 1, PSA 129.46, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(OC)cc3)CC2)nc1C
InChIKey: QSJSWBPRIPCKFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 500.58, ALogP 2.31, HBA 9, HBD 1, PSA 138.69, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
InChIKey: XSAIJRMURHASGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 484.58, ALogP 2.61, HBA 8, HBD 1, PSA 129.46, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C(C)C)cc3)CC2)nc1C
InChIKey: MRWKTKIMIMOEBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 512.63, ALogP 3.42, HBA 8, HBD 1, PSA 129.46, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIKey: AHQASDPCJPXGHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.53, ALogP 2.58, HBA 8, HBD 1, PSA 129.46, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)c(Cl)c1
InChIKey: NSNYUHLSOAUSPF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of fibrinogen-induced platelet aggregation by washed platelet assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.35, ALogP 2.57, HBA 8, HBD 1, PSA 105.67, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIKey: VUULCTWERJCIOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of fibrinogen-induced platelet aggregation by washed platelet assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.94, ALogP 2.09, HBA 9, HBD 1, PSA 129.46, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: ATMSUCFFJIUPRV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of fibrinogen-induced platelet aggregation by washed platelet assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 492.41, ALogP 3.35, HBA 8, HBD 1, PSA 105.67, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: YVEPQWPFZNTAAE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of fibrinogen-induced platelet aggregation by washed platelet assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 497, ALogP 2.87, HBA 9, HBD 1, PSA 129.46, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIKey: ZOTDNPNVLACERX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 428.47, ALogP 1.38, HBA 8, HBD 1, PSA 129.46, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
InChIKey: AOOWVFPXPVQQGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.5, ALogP 1.52, HBA 8, HBD 1, PSA 129.46, QED 0.64
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)NCc1cccnc1
InChIKey: CLJIQUIFVDETGQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.46, ALogP 2.91, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1
InChIKey: LGQSNALVWIMFPP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.45, ALogP 3.33, HBA 4, HBD 2, PSA 91.92, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2ccncc2o1
InChIKey: IPFCGFBLRONVPM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.44, ALogP 3.59, HBA 5, HBD 1, PSA 89.27, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccncc2C1
InChIKey: BGECQVFGWHCTBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Nc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3ccccc3)cc1)C2
InChIKey: VHOOFVPYTQBXPY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.48, ALogP 2.72, HBA 5, HBD 2, PSA 105.39, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2cccnc2C1
InChIKey: DDFARAHWIJBZGT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccccc2C1
InChIKey: HVOYCRDUPXJFLU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.48, ALogP 3.74, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCc2ccncc2C1
InChIKey: MPSHUPATEBLZIC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.5, ALogP 3.18, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCc2cnccc2C1
InChIKey: LCMCAJKZHQDLCA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.5, ALogP 3.18, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(CNS(=O)(=O)N2Cc3ccncc3C2)cc1
InChIKey: AJZVFDLJAUKELS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.52, ALogP 2.26, HBA 5, HBD 1, PSA 96.44, QED 0.65
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1Cc2ccncc2C1
InChIKey: WRFMEEJVVCIJLV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.47, ALogP 4.16, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)N1Cc2ccncc2C1
InChIKey: QGGGMKABEQLQRC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.45, ALogP 3.55, HBA 5, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)N1Cc2ccncc2C1
InChIKey: IYTYHTGEWDKBRN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.45, ALogP 3.42, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: AXOSMMGWCJFHKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.48, ALogP 2.84, HBA 5, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: NMNMXZAMLXAEMU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.47, ALogP 2.12, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: BIYHERJIIMZOGR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.51, ALogP 2.75, HBA 6, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: GBWFXYVAVDSWDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.51, ALogP 2.92, HBA 6, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCCCC2)cc1)N1Cc2ccncc2C1
InChIKey: FSKWZBIVMXYVIB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.52, ALogP 3.41, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCC(F)(F)CC2)cc1)N1Cc2ccncc2C1
InChIKey: LXEQFLOYTCPTOE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.5, ALogP 3.66, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)N1Cc2ccncc2C1
InChIKey: VWYNHNYUIGBWGN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.49, ALogP 2.26, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCCOC2)cc1)N1Cc2ccncc2C1
InChIKey: YADXVYOBJXXUFO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 401.49, ALogP 2.26, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): CC(=O)N1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIKey: CCEVPGIBXFEPNY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.54, ALogP 2.09, HBA 5, HBD 1, PSA 99.68, QED 0.78
Compound (SMILES): CCC(=O)N1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIKey: UTPGHHUQELCXLE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.57, ALogP 2.48, HBA 5, HBD 1, PSA 99.68, QED 0.75
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: PFMSCDXGGGWGEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.57, ALogP 1.94, HBA 6, HBD 1, PSA 91.84, QED 0.74
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: QBTMLSOSPORBBU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 484.62, ALogP 2.72, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIKey: HCYZKNADGIAYSL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.53, ALogP 2.17, HBA 5, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): CC(C)N1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIKey: LUJHXTNYNKGEOZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.59, ALogP 2.95, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1Cc2ccncc2C1
InChIKey: IYJRYJNXCZFADC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 402.48, ALogP 1.33, HBA 5, HBD 1, PSA 91.84, QED 0.83
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)N1Cc2ccncc2C1
InChIKey: VZYAOVVDWOMSAX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.5, ALogP 1.45, HBA 5, HBD 2, PSA 102.84, QED 0.79
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1)N1Cc2ccncc2C1
InChIKey: DIIKMUVYXIJPJH-GOSISDBHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.5, ALogP 1.45, HBA 5, HBD 2, PSA 102.84, QED 0.79
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1)N1Cc2ccncc2C1
InChIKey: DIIKMUVYXIJPJH-SFHVURJKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.5, ALogP 1.45, HBA 5, HBD 2, PSA 102.84, QED 0.79
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1
InChIKey: MCISDWHDHZLWJK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 415.52, ALogP 1.24, HBA 5, HBD 1, PSA 85.85, QED 0.81
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: PSVXBUFAMFAGRK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.56, ALogP 1.01, HBA 6, HBD 1, PSA 95.08, QED 0.72
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: KCJPRGFLEBSUID-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.61, ALogP 1.79, HBA 6, HBD 1, PSA 95.08, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CC3(CCOCC3)C2)cc1)N1Cc2ccncc2C1
InChIKey: IXMFVSYJIPNMIV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 442.54, ALogP 2.11, HBA 5, HBD 1, PSA 91.84, QED 0.78
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: CKEMRULMINKIFO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 469.61, ALogP 2.56, HBA 5, HBD 1, PSA 85.85, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VYUZFKRVLLXBRD-JZIKEGBGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1184.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIKey: KTVJZUAZYBDWSQ-CDFUTJIBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1224.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OXXARYIRJZWVPQ-IZYRQKRSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1198.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-KVJHGWDUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1210.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MJOXRJQZLVVZCL-DZGOFYRVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1000.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CJYLEVUNMXXSAG-ZTNHBREUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 981.99, ALogP 5.13, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTYJRAGMLUHRNV-DZGOFYRVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 965.95, ALogP 4.59, HBA 9, HBD 7, PSA 225.05, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DSXDZHLLPRAKKT-XCRGKUJJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 925.88, ALogP 3.72, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2nc3ccccc3o2)cc1
InChIKey: YQZSXWWORVKWPF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.47, ALogP 5.29, HBA 6, HBD 0, PSA 68.46, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2nc3ccccc3n2C)cc1
InChIKey: GIBNGIKFKPGSGK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.52, ALogP 5.04, HBA 6, HBD 0, PSA 60.25, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1
InChIKey: CXSYCVIHNXZNDR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.44, ALogP 5.09, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccn2ncnc2c1
InChIKey: ICEIOKODQCTJDL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.45, ALogP 4.13, HBA 6, HBD 0, PSA 72.62, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2ncnn2c1
InChIKey: GYXFLCZOXIFYAH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.45, ALogP 4.13, HBA 6, HBD 0, PSA 72.62, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccncc1
InChIKey: DFGAKRFFCAMHML-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.42, ALogP 4.49, HBA 4, HBD 0, PSA 55.32, QED 0.52