lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C=O)NC(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: OYENYYZSNREERN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.65, ALogP 2.68, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Oc1cccc(-c2ccnc(N3CCOCC3)n2)c1
InChIKey: WPBDNKALEBOWJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 257.29, ALogP 1.69, HBA 5, HBD 1, PSA 58.48, QED 0.89
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(N(C(=O)NCc4ccc(C#N)cc4)c4cccc(F)c4)CC3)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIKey: JNBGDAWORQMCHG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 849.42, ALogP 8.15, HBA 6, HBD 2, PSA 125.85, QED 0.16
Compound (SMILES): N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1
InChIKey: ADKFAXSAYOKAIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 697.78, ALogP 7.56, HBA 4, HBD 1, PSA 79.68, QED 0.18
Compound (SMILES): N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4c(Cl)cccc4Cl)CC3)CC2)cc1
InChIKey: GRAIPGSNIBZCFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 730.69, ALogP 8.59, HBA 4, HBD 1, PSA 79.68, QED 0.19
Compound (SMILES): N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(F)cc4O)CC3)CC2)cc1
InChIKey: AUXLEXOOIRAZSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 695.79, ALogP 7.13, HBA 5, HBD 2, PSA 99.91, QED 0.19
Compound (SMILES): N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4ccc(C#N)cc4)CC3)CC2)cc1
InChIKey: ONFDBGVUDMEWML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 686.81, ALogP 7.15, HBA 5, HBD 1, PSA 103.47, QED 0.2
Compound (SMILES): N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4cccc(C(N)=O)c4)CC3)CC2)cc1
InChIKey: XALRFENCERUIRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 704.82, ALogP 6.38, HBA 5, HBD 2, PSA 122.77, QED 0.2
Compound (SMILES): CC(C)(O)C(=O)N1CCC(CCN2CCC(N(C(=O)NCc3ccc(C#N)cc3)c3cccc(F)c3)CC2)(c2cccc(F)c2)CC1
InChIKey: WTOPKYCFRUBLMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 643.78, ALogP 5.74, HBA 5, HBD 2, PSA 99.91, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: QWXZWGIRNZRBGH-SOFGYWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.29, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C(O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: NKWVJBIWWHOTRE-PKNBQFBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.31, ALogP 3.68, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): Cc1c(Cl)cc2c(c1C)O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: IDFHCDIRYRPEOQ-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1c(Cl)cc2c(c1C)O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: IDFHCDIRYRPEOQ-LLVKDONJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(c1)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: AXLIJRCKRUPBPQ-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.22, ALogP 3.09, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: FVQKQPVVCKOWLM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 194.66, ALogP 2.32, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): NCCc1c[nH]c2ccc(Br)cc12
InChIKey: CGHUQJRRADEHTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 mins before menthol challenge measured after 5 mins
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 239.12, ALogP 2.43, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): CC(C)Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIKey: HPVGIMAFCHRMAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 271.3, ALogP 3.04, HBA 3, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=C(c1ccccc1)n1nnc2ccccc21
InChIKey: UJEMOXPSTTXLRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 430.54 nM (pChEMBL 6.369999885559082)
Descriptors: MW 223.24, ALogP 2.12, HBA 4, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3F)n2)CC1
InChIKey: NSKDLLYTWJVRPJ-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0988 nM (pChEMBL 10.010000228881836)
Descriptors: MW 598.64, ALogP 2.33, HBA 8, HBD 3, PSA 127.34, QED 0.29
Compound (SMILES): Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1cc(Cl)c(C)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: SRHADSQOELLZQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)[O-])c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: LIZDKDDCWIEQIN-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 917.07, ALogP 5.48, HBA 11, HBD 4, PSA 263.86, QED 0.05
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)([O-])O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: BQGIDRANYSUCGI-HKGQQODZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1343.34
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C/c2ccco2)cc1
InChIKey: WFCBWFJZEUDGIS-QPJJXVBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 248.3, ALogP 2.85, HBA 3, HBD 0, PSA 47.28, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C/c2ccoc2)cc1
InChIKey: QQRVCKLIZGPTIJ-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.3, ALogP 2.85, HBA 3, HBD 0, PSA 47.28, QED 0.84
Compound (SMILES): CCOC(=O)c1cccc(Nc2n[nH]c(N)n2)c1
InChIKey: NAKYEOBMRWOIRI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.26, ALogP 1.31, HBA 6, HBD 3, PSA 105.92, QED 0.7
Compound (SMILES): Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1c(Cl)cc2c(c1C)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: IDFHCDIRYRPEOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C/c2cccs2)cc1
InChIKey: JTGRXCMSCWBAQN-QPJJXVBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 264.37, ALogP 3.32, HBA 3, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C/c2ccsc2)cc1
InChIKey: HPDGNEAMPZEKTB-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 264.37, ALogP 3.32, HBA 3, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C/c2ccco2)cc1
InChIKey: LUXIPMZZPXZHSJ-ZZXKWVIFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 249.29, ALogP 2.1, HBA 3, HBD 1, PSA 73.3, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C/c2ccoc2)cc1
InChIKey: YRYFFKLOLKJPOL-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.29, ALogP 2.1, HBA 3, HBD 1, PSA 73.3, QED 0.9
Compound (SMILES): CCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: PCBBBQKRWNGNDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 236.28, ALogP -0.47, HBA 6, HBD 2, PSA 115.04, QED 0.69
Compound (SMILES): CCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HZIYHIRJHYIRQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 250.31, ALogP -0.08, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): COc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIKey: OKOYDWMLPIMUMO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.26, ALogP 2.13, HBA 5, HBD 0, PSA 57.01, QED 0.7
Compound (SMILES): Clc1ccc2c(NC3CCCC3)ccnc2c1
InChIKey: ZVSVCLNPECDDKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q4FZB7
Assay: Inhibition of recombinant human 6His-(Tev)-G-SUV420H1 (69 to 335 residues) using Biotin-tagged H4K20me1 and [3H-SAM] as substrate incubated for 2 hrs by scintillation proximity assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 246.74, ALogP 4.24, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(O)cccc21
InChIKey: NHYDBJFGZCQFEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 225.25, ALogP 2.4, HBA 3, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C/c2cccs2)cc1
InChIKey: OZEBJQJPQRQDDH-ZZXKWVIFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 265.36, ALogP 2.57, HBA 3, HBD 1, PSA 60.16, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C/c2ccsc2)cc1
InChIKey: JQHQATMSMAURMY-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 mediated PGE2 production in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 265.36, ALogP 2.57, HBA 3, HBD 1, PSA 60.16, QED 0.93
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: DVZGQBMHOJKRPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 250.31, ALogP -0.22, HBA 6, HBD 2, PSA 115.04, QED 0.72
Compound (SMILES): OC[C@@H](O)CN1CCN(c2ccccc2)CC1
InChIKey: PTVWPYVOOKLBCG-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.31, ALogP 0.16, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): COc1ccc(C2CN(C)C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: QYUROEYAFJQVKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.58, ALogP 3.93, HBA 9, HBD 1, PSA 129.47, QED 0.35
Compound (SMILES): COc1ccc(C2C(c3ccccc3)NC3(C(=O)Nc4ccccc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: SHTVSSZRECVTPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 576.65, ALogP 5.42, HBA 7, HBD 2, PSA 95.12, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C(c2ccccc2)NC12C(=O)Nc1ccc(Cl)cc12
InChIKey: BVSHUOGAIIDBKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 569.03, ALogP 6.2, HBA 5, HBD 2, PSA 76.66, QED 0.31
Compound (SMILES): COc1ccc(C2C(c3ccccc3)NC3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: REEWJWLYSHFTIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 611.09, ALogP 6.08, HBA 7, HBD 2, PSA 95.12, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C(c2ccccc2)NC12C(=O)Nc1ccc(Cl)cc12
InChIKey: DSCWQEVYSNSKRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 585.49, ALogP 6.71, HBA 5, HBD 2, PSA 76.66, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C(c2ccccc2)NC12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: SPVLXLKDUQTNJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 579.58, ALogP 5.45, HBA 7, HBD 2, PSA 119.8, QED 0.24
Compound (SMILES): COc1ccc(C2C(c3ccccc3)NC3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: SQZLNIAJCUCCDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 621.65, ALogP 5.33, HBA 9, HBD 2, PSA 138.26, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C(c2ccccc2)NC12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: HXMKDDKWRMCIPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 561.59, ALogP 5.31, HBA 7, HBD 2, PSA 119.8, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C(c2ccccc2)NC12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: BKXPSTDRLRHBDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 596.04, ALogP 5.97, HBA 7, HBD 2, PSA 119.8, QED 0.22
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: OSBKTCVFAHBWDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 816.37, ALogP 7.46, HBA 8, HBD 1, PSA 142.4, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: XAVAKXBHLNLEGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 839.37, ALogP 8.57, HBA 6, HBD 1, PSA 99.26, QED 0.15
Compound (SMILES): C=CCN(C(=O)OCc1ccc(F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: ZCMLFWNNIBNHTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 789.36, ALogP 7.69, HBA 6, HBD 1, PSA 99.26, QED 0.19
Compound (SMILES): C=CCN(C(=O)OCc1ccc(C(=O)OC)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: CXTYCVTVZHPFQN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 829.41, ALogP 7.33, HBA 8, HBD 1, PSA 125.56, QED 0.14
Compound (SMILES): C=CCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: KDFIICMZEQMNTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 849.46, ALogP 6.95, HBA 8, HBD 1, PSA 133.4, QED 0.18
Compound (SMILES): C=CCN(C(=O)OCc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: AZQCDWRVDDHOEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 796.38, ALogP 7.42, HBA 7, HBD 1, PSA 123.05, QED 0.19
Compound (SMILES): C=CCN(C(=O)OCc1ccc(OC(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: PVSVBLGIVGUDHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 855.37, ALogP 8.45, HBA 7, HBD 1, PSA 108.49, QED 0.14
Compound (SMILES): C=CCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: HYXHVVTTXXLAPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 824.36, ALogP 8.46, HBA 5, HBD 2, PSA 102.06, QED 0.15
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: APZBZVHKLFMHLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 838.38, ALogP 8.14, HBA 5, HBD 2, PSA 102.06, QED 0.14
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccs1
InChIKey: CXOCENPNQSXLGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 281.36, ALogP 2.78, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): N#Cc1ccccc1-c1nc(-c2ccc(Br)cc2)c[nH]1
InChIKey: AEOKACDFDSLENU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.18, ALogP 4.38, HBA 2, HBD 1, PSA 52.47, QED 0.76
Compound (SMILES): CC(C)(O)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: RCKMIFPXYXDXBN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 310.8, ALogP 3.4, HBA 3, HBD 1, PSA 54.37, QED 0.95
Compound (SMILES): CC(C)(F)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: XDNRTCGVMOFCBY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.79, ALogP 4.38, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: BLHJWSZXZQFHBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 308.83, ALogP 4.47, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): C=CCN(C(=O)Nc1ccc(F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: VCKUDWLBUQZBDQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 774.35, ALogP 7.58, HBA 5, HBD 2, PSA 102.06, QED 0.2
Compound (SMILES): C=CCN(C(=O)NCc1ccc(F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: LFHKWTOUOBLZRV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 788.38, ALogP 7.26, HBA 5, HBD 2, PSA 102.06, QED 0.19
Compound (SMILES): C=CCN(C(=O)Nc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: XYEPVVHWYTWZCA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 781.37, ALogP 7.32, HBA 6, HBD 2, PSA 125.85, QED 0.2
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: IFRMMJPUCQKGBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 795.4, ALogP 6.99, HBA 6, HBD 2, PSA 125.85, QED 0.19
Compound (SMILES): C=CCN(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: ZGONSZXAEKVYEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 834.45, ALogP 6.85, HBA 7, HBD 2, PSA 136.2, QED 0.19
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(=O)OC)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: DGJOXPXKQXPVLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 828.42, ALogP 6.91, HBA 7, HBD 2, PSA 128.36, QED 0.14
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(N)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: HROBPSVSUBFHCQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 813.41, ALogP 6.22, HBA 6, HBD 3, PSA 145.15, QED 0.18
Compound (SMILES): C=CCN(C(=O)Nc1ccc(OC(C)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: UHBRCKZEFZHBHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 814.4, ALogP 7.37, HBA 7, HBD 2, PSA 128.36, QED 0.11
Compound (SMILES): C=CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: VRFHJXIDGMXTSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 823.37, ALogP 8, HBA 5, HBD 1, PSA 90.03, QED 0.15
Compound (SMILES): C=CCN(C(=O)Cc1ccc(F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: HOLOGRXWKROPFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 773.36, ALogP 7.12, HBA 5, HBD 1, PSA 90.03, QED 0.2
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: WNMZFHHBLYXUSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 833.46, ALogP 6.38, HBA 7, HBD 1, PSA 124.17, QED 0.2
Compound (SMILES): C=CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: DECOIPDSXHSLKC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 839.37, ALogP 7.88, HBA 6, HBD 1, PSA 99.26, QED 0.14
Compound (SMILES): C=CCN(C(=O)Cc1ccc(C(N)=O)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: SYLAELUHIQTVAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 798.4, ALogP 6.08, HBA 6, HBD 2, PSA 133.12, QED 0.2
Compound (SMILES): C=CCN(C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC)c(F)cc3Cl)CC2)CC1
InChIKey: QQEQAPDANFXSDU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 811.31, ALogP 7.1, HBA 6, HBD 1, PSA 99.26, QED 0.14
Compound (SMILES): C=CCN(C(=O)CCc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC)c(F)cc3Cl)CC2)CC1
InChIKey: GEYMTAUFQWFXBC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 752.33, ALogP 6.07, HBA 6, HBD 1, PSA 113.82, QED 0.21
Compound (SMILES): CCCCN(C(=O)NCc1ccc(C#N)cc1)C1CCN(CCC2(c3cccc(F)c3)CCN(C(=O)c3cc(S(=O)(=O)NC(C)(C)C)c(F)cc3Cl)CC2)CC1
InChIKey: VFBJZRYULVHBCK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 811.44, ALogP 7.61, HBA 6, HBD 2, PSA 125.85, QED 0.18
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: YJXMVZWBSKFEBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 275.33, ALogP 2.72, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccncc1
InChIKey: UDSAZFJLDCDUQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 276.32, ALogP 2.11, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: GRNZWZUKBPDEBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.33, ALogP 3.13, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccsc1CO
InChIKey: RBTSJYWVZUKXCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.32, ALogP 2.42, HBA 3, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CC(=O)Oc1c2occc2cc2ccc(=O)oc12
InChIKey: LPTRRECWRHWOEU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.2, ALogP 2.46, HBA 5, HBD 0, PSA 69.65, QED 0.37
Compound (SMILES): Fc1cccc(Cl)c1-c1cnc(-c2ccc(Br)cc2)[nH]1
InChIKey: QJJUMTXOSQZNMB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 351.61, ALogP 5.3, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): Fc1cccc(Cl)c1-c1noc(-c2ccc(Br)cc2)n1
InChIKey: UCCZIAXJSCUQQC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.58, ALogP 4.96, HBA 3, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1Cl)c1ccc(Cl)cc1Cl
InChIKey: SOWXVNGEQFPYMT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 321.61, ALogP 4.48, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): Oc1cccc2c1[nH]c1ccc(Br)cc12
InChIKey: BBYKBBHESBKWGS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.11, ALogP 3.79, HBA 1, HBD 2, PSA 36.02, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]c3c(O)cccc3c2c1
InChIKey: JINODYMSFZBLPV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 208.22, ALogP 2.9, HBA 2, HBD 2, PSA 59.81, QED 0.6
Compound (SMILES): Oc1c(Br)ccc2c1[nH]c1cc(Cl)c(Cl)cc12
InChIKey: JWRPBUGOHRYASA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331, ALogP 5.1, HBA 1, HBD 2, PSA 36.02, QED 0.59
Compound (SMILES): Oc1cccc2c1[nH]c1ccc(Cl)c(Cl)c12
InChIKey: YGHNPEADFBWJMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 252.1, ALogP 4.33, HBA 1, HBD 2, PSA 36.02, QED 0.61
Compound (SMILES): C/C(=N/O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: UQDGDUYEEADLGZ-YBEGLDIGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 274.35, ALogP 3.13, HBA 4, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): C=C(C)c1sccc1NC(=O)Cc1ccccc1
InChIKey: HAYQEKZBDCILER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.36, ALogP 3.96, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCOC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: RJDMNHJOMJVPHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.36, ALogP 3.11, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: QZLINQZBUKTXIZ-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.29, ALogP 3.55, HBA 4, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: XCQPLWRKVKRYTP-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 286.71, ALogP 3.96, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2c1
InChIKey: NUHBBNDBRCHIDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 233.27, ALogP 3.71, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2c1
InChIKey: CONFAZIWNTWVLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 263.3, ALogP 3.72, HBA 2, HBD 2, PSA 53.7, QED 0.58
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)cc(Cl)cc21
InChIKey: GLOACQUUNCBWQT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: XXNGJSGAPJBRTC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)cc(F)cc21
InChIKey: AWFSIUCRLQLNFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 307.67, ALogP 4.05, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): NC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: INZMHUJPOZBGRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 260.32, ALogP 2.03, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIKey: JOJMMKQTGSESEM-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 618.97, ALogP 9.2, HBA 4, HBD 1, PSA 67.87, QED 0.07
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QLTQCJDNKZWUPQ-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 287.7, ALogP 4.14, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: QSQNLOURUQSIMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 263.3, ALogP 3.72, HBA 2, HBD 2, PSA 53.7, QED 0.58
Compound (SMILES): COc1cccc2cc(-c3n[nH]c4ccccc34)[nH]c12
InChIKey: KKUQWLWJTVFBTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 263.3, ALogP 3.72, HBA 2, HBD 2, PSA 53.7, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2c1
InChIKey: TWCBDFOBFWDISE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 247.3, ALogP 4.02, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): CC1(O)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: FFQXLJXMHWLJMQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.16, ALogP 4.02, HBA 1, HBD 2, PSA 36.02, QED 0.74
Compound (SMILES): CC1(O)CCCc2c1[nH]c1ccc(C#N)cc21
InChIKey: IICQMRDIWOGNKM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 226.28, ALogP 2.58, HBA 2, HBD 2, PSA 59.81, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CCCC3(O)C(F)(F)F
InChIKey: DZMHVXDYRBLHFR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 280.25, ALogP 3.13, HBA 2, HBD 2, PSA 59.81, QED 0.78
Compound (SMILES): C[C@@H]1N[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: YRBKDBZXOAEMOT-AZGQCCRYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): C[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: YRBKDBZXOAEMOT-KAZBKCHUSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-WDCZJNDASA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HSXSQLHUTDJCHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 453.39, ALogP 5.26, HBA 5, HBD 1, PSA 53.94, QED 0.55
Compound (SMILES): Cc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: MVHMAEGHMUCPTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.42, ALogP 5.57, HBA 5, HBD 1, PSA 53.94, QED 0.51