lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(CCc2ccccc2)nc2ccc(OC)cc12
InChIKey: UAALXJIFFHKBRJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.38, ALogP 3.82, HBA 4, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)OC)c3ccccc3n2)cc1
InChIKey: ZYYXUDVGNPFVAZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 335.4, ALogP 4.87, HBA 4, HBD 0, PSA 48.42, QED 0.48
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIKey: RDSVWVUALJHALJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.32, ALogP 3.7, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(OC)cc12
InChIKey: NUUKKDUDYIUYIQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.35, ALogP 3.71, HBA 5, HBD 0, PSA 57.65, QED 0.69
Compound (SMILES): CCCOc1ccc(-c2cc(C(=O)OC)c3cc(OC)ccc3n2)cc1
InChIKey: RXKIZXMHZCVEFH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 351.4, ALogP 4.49, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)OC)c3cc(OC)ccc3n2)cc1
InChIKey: USAAICLCORYPFD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 365.43, ALogP 4.88, HBA 5, HBD 0, PSA 57.65, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2cccc(O)c21
InChIKey: WVRNOEWVWZHYDM-MLPAPPSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: CUKVFVMCLBWRHA-DXNYSGJVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCOCC3)cc2)Oc2cc(O)cc(O)c21
InChIKey: VNBJYWGNIKYAQB-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 339.35, ALogP 2.55, HBA 6, HBD 2, PSA 79.23, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIKey: YGNQQLUXHGNAEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+](=O)[O-])c21
InChIKey: FWQBBXOFBNBHBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.54, ALogP 4.8, HBA 5, HBD 1, PSA 94.24, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)cc(OC)c21
InChIKey: IGRADTMOIVTSKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.47, ALogP 5.66, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)cc(OC)c21
InChIKey: YNPOEKHFIJKRHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 6.57, HBA 4, HBD 1, PSA 60.33, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)cc(OC)c21
InChIKey: NXZZNXUALWSJSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.63, ALogP 6.16, HBA 5, HBD 1, PSA 73.47, QED 0.39
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCCCc1[nH]c2ccc(Br)cc2c(=O)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BTYHENBPEHZKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.41, ALogP 5.33, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CCCCc1[nH]c2ccc(-c3ccco3)cc2c(=O)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HOQYFFDGCOMQQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 5.83, HBA 3, HBD 2, PSA 75.1, QED 0.5
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2cc(Br)ccc21
InChIKey: SOFQKCHTAUYIHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.44, ALogP 5.36, HBA 4, HBD 2, PSA 71.33, QED 0.54
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2cc(-c3ccco3)ccc21
InChIKey: SHZJAELKZBRDDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.6, ALogP 5.86, HBA 5, HBD 2, PSA 84.47, QED 0.42
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: BWLJNWKRNQHRNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 392.54, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: LACXQCASFRBULF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.24, HBA 3, HBD 2, PSA 71.19, QED 0.89
Compound (SMILES): CCCCCOc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: WISXXMDPHANXTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.54, ALogP 4.8, HBA 3, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(-c3ccccc3)cccc2c1=O
InChIKey: KLLYZIMCEWAWBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.89, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DKJPOZOEBONHFS-ZLUOBGJFSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 275.26, ALogP -2.12, HBA 5, HBD 5, PSA 158.82, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C)C(=O)O
InChIKey: DEFJQIDDEAULHB-IUYQGCFVSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: RSIYBPVKRVHPQK-BQBZGAKWSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 202.25, ALogP 0.09, HBA 3, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: RFJNDTQGEJRBHO-DCAQKATOSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.39, ALogP 0.09, HBA 4, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: JKAICUSYGPDIQN-XRBOHMRVSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 550000 nM (pChEMBL 3.259999990463257)
Descriptors: MW 332.36, ALogP -2.71, HBA 6, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)N)C(=O)O
InChIKey: DEFJQIDDEAULHB-DMTCNVIQSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): CSCC[C@@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: VWWGEKCAPBMIFE-WOPDTQHZSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.62, ALogP 0.63, HBA 7, HBD 4, PSA 121.52, QED 0.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O
InChIKey: MVORZMQFXBLMHM-QWRGUYRKSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 3100000 nM (pChEMBL 2.509999990463257)
Descriptors: MW 340.38, ALogP -1.91, HBA 6, HBD 6, PSA 176.22, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIKey: BGBSPVFXZOFULX-CBAPKCEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.31, ALogP -0.79, HBA 4, HBD 4, PSA 121.52, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NCc1ccccc1)C(=O)O
InChIKey: WROHEEWGHOBBCT-JSGCOSHPSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.39, ALogP 0.86, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): Clc1cccc(-c2nnc(-c3ccc4ccccc4c3)o2)c1
InChIKey: OXVAHRWLKQZFME-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 306.75, ALogP 5.21, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)CC2CCc3ccccc3C2=O)cc1
InChIKey: ZDYNPRWTOHZAFT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 314.41, ALogP 3.21, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): COc1ccc(C(=O)CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IGEZAWGTOAHSLD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 299.28, ALogP 3.06, HBA 5, HBD 0, PSA 86.51, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KLWGWMIYMVGVJR-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 3.62, HBA 3, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: YOVXEPLEGNQXPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: RTX Competition Binding Assay.: Binding studies with [3H]RTX were carried out as follows. The binding assay mixtures were prepared in 1.5 ml centrifuge tubes and consisted of a fixed concentration (approximately 2 nM) of [3H]RTX (37 Ci/mmol specific activity, PerkinElmer Life Sciences), various concentrations of competing ligands, and 100 g protein of membranes from induced CHO-hTRPV1 expressing cells (approximately 1-3×106 cells) in Dulbecco's phosphate buffered saline (DPBS, with Ca2+ & Mg2+) for a total volume of 350 μl. The assay mix contained bovine serum albumin at a final concentration of 0.25 mg/ml (Cohn fraction V; Sigma-Aldrich, St. Louis, Mo.). In each set of experiments, nonspecific binding were determined in the presence of 200 nM non-radioactive RTX. The binding reaction was initiated by placing the assay mixture in a 37° C. shaking water bath for 60 minutes (−30 rpm). The assay mixture was then chilled on ice for 2-3 min before adding 100 μl of α1-acid glycoprotein (2 mg/ml; Sigma-Aldrich) and mixed thoroughly. The tubes were kept on ice for an additional 10 min. The bound and free ligands were then separated by centrifugation (12,200 rpm for 15 minutes) in a Beckman Coulter centrifuge Allegra 21R. 200 μl of supernatant was collected for determination of free ligand. The remainder was removed by aspiration.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.79, ALogP 4.61, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): Cl.N[C@@H](CC(=O)NC12CC3CC(CC(O)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: WWJNMAGTKFZUFP-YCDFHZIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 1.45, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-SANMLTNESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: EnPlex (purified enzyme activity assay): This assay is described in Bachovchin et al. Nature Chemical Biology 10, 656-663 (2014). Briefly, purified enzymes are coupled to Luminex microspheres, with a different bead color for each enzyme. Multiplexed bead complexes are incubated with a compound before being treated with a biotinylated activity-based probe and a streptavidin R-phycoerythrin conjugate (SAPE). The mixtures are scanned on a Luminex flow cytometer, where one laser detects the bead color (enzyme identity) and a second laser detects the R-phycoerythrin signal (enzyme activity). The enzyme concentration is calculated assuming 100% of the protein was coupled to the beads.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: GFFAOQCEKGMTGV-YCBFMBTMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.52
Compound (SMILES): O=C1NC(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S1
InChIKey: MFIRMNDQUFKHHE-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 379.03, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): CCCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: QXAZOMDGGRSJGD-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.37, ALogP 2.69, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): O=C1NC(=O)/C(=N\c2ccc(C(=O)O)cc2)S1
InChIKey: PUYQOTXOCXAMHG-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 250.24, ALogP 1.4, HBA 5, HBD 2, PSA 95.83, QED 0.83
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2c3c(sc21)CCCC3)C(=O)O
InChIKey: XUGDTWLLDWSJQZ-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells
Measurement: Ki = 3673 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.35, ALogP 0.04, HBA 6, HBD 3, PSA 118.18, QED 0.74
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2ccsc21)C(=O)O
InChIKey: MEJFUKWFAQPACJ-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2sccc21)C(=O)O
InChIKey: ASIMEDXKJYQTKT-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat GluK2 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 0.44, HBA 9, HBD 3, PSA 144.62, QED 0.55
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2P(=O)(O)O)c(=O)c2sccc21)C(=O)O
InChIKey: DICLJHKQCKLIAC-QMMMGPOBSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 431.39, ALogP -0.45, HBA 9, HBD 4, PSA 164.85, QED 0.38
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in CHO-K1 cells assessed as reduction in urea level incubated for 24 hrs by colorimetric assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 174.99
Compound (SMILES): CC(N)(CCCCB(O)O)C(=O)O
InChIKey: VJCNFQNUKLFMMR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 189.02
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: OQEBMASMRJFLDH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.53, ALogP 6.89, HBA 4, HBD 0, PSA 55.99, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: XMGKTPPBIULHGK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.47, ALogP 6.11, HBA 4, HBD 0, PSA 55.99, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: ZISOEDFMAVZYAD-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 274.36, ALogP 4.55, HBA 4, HBD 0, PSA 55.99, QED 0.5
Compound (SMILES): CCCCCC(=O)c1nc2ncccc2o1
InChIKey: WMXFCLKQEVMEKL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 2.99, HBA 4, HBD 0, PSA 55.99, QED 0.57
Compound (SMILES): CC(=O)c1nc2ncccc2o1
InChIKey: KVJFUHZFUWUQMV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 162.15, ALogP 1.43, HBA 4, HBD 0, PSA 55.99, QED 0.59
Compound (SMILES): CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1Cl
InChIKey: MOEQPDYTFQLEOK-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Reversible inhibition of rat FAAH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.85, ALogP 4.34, HBA 5, HBD 2, PSA 67.27, QED 0.65
Compound (SMILES): CC(C)(O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIKey: DBZMCSVIITXLCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.92, ALogP 5.97, HBA 6, HBD 1, PSA 72.04, QED 0.41
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XWZRPSUOPDVIFG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.48, ALogP 5.84, HBA 5, HBD 0, PSA 81.91, QED 0.36
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: FTWUXYZHDFCGSV-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.26, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=C(Sc1ccccc1)C(=O)Sc1ccccc1
InChIKey: DXJDWUINGZAXHY-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 3.62, HBA 4, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(Oc1ccccc1)C(=O)Oc1ccccc1
InChIKey: ULOZDEVJRTYKFE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 242.23, ALogP 2.2, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: XKBQRCUXXCGCMC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 21610 nM (pChEMBL 4.670000076293945)
Descriptors: MW 238.29, ALogP 2.61, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(C(=O)C(Br)c1ccccc1)C(Br)c1ccccc1
InChIKey: WZJCXRWEUWNMAM-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.08, ALogP 4.4, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)C(=O)C(Br)c1ccccc1
InChIKey: KQHRIMHWYMGKFO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 317.18, ALogP 3.5, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(=O)C(=O)CC
InChIKey: KVFQMAZOBTXCAZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 114.14, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCCC(=O)C(=O)CCC
InChIKey: XYZAPOXYXNIBEU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 142.2, ALogP 1.72, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCC(=O)C(=O)CCCC
InChIKey: JWBLHPVQAOSXRF-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 170.25, ALogP 2.51, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCCC(=O)C(=O)CCCCC
InChIKey: HGPCKXFCLDLIFH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 198.31, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CCCCCCC(=O)C(=O)CCCCCC
InChIKey: ZSKKAJLPNIHYRI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 226.36, ALogP 4.07, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CCCCCCCC(=O)C(=O)CCCCCCC
InChIKey: CWRWTVQQOXCDEU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 254.41, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CCCCCCCCC(=O)C(=O)CCCCCCCC
InChIKey: YSDLVQIOIXINJC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 282.47, ALogP 5.63, HBA 2, HBD 0, PSA 34.14, QED 0.29
Compound (SMILES): CCC(=O)C(=O)c1ccccc1
InChIKey: PIRWSGXNBGFLEA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 162.19, ALogP 1.85, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): CCCC(=O)C(=O)c1ccccc1
InChIKey: PPUJONYIVOFJLM-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 176.21, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): CCCCC(=O)C(=O)c1ccccc1
InChIKey: SFNCJWNDARNDSM-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 190.24, ALogP 2.63, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CCCCCC(=O)C(=O)c1ccccc1
InChIKey: BEBNXVWFUWXUIB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 204.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCCCCCC(=O)C(=O)c1ccccc1
InChIKey: NWTOGXOYOXREQL-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 218.3, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.4
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIKey: CKXIKLPAAUCJFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.43, ALogP 2.88, HBA 4, HBD 2, PSA 91.11, QED 0.74
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(/C=C/C(N)=O)ccc2c1=O.Cl
InChIKey: COYJMGWSZHWPCJ-LBEJWNQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.47, ALogP 3.28, HBA 4, HBD 2, PSA 91.11, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CC3CC3)CC2)C(=O)N1
InChIKey: ULEKRRIQMQVQCC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.5, ALogP 2.07, HBA 6, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C(=O)C3CC3)CC2)C(=O)N1
InChIKey: XWFPIEBIPUMISV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.48, ALogP 1.59, HBA 6, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(Cc3ccccc3)CC2)C(=O)N1
InChIKey: VEWFRRMUFDSOSK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.53, ALogP 2.86, HBA 6, HBD 2, PSA 90.98, QED 0.54
Compound (SMILES): CC(=O)N1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: WGLLEESJSUVMDV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.44, ALogP 1.2, HBA 6, HBD 2, PSA 108.05, QED 0.72
Compound (SMILES): CN1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CHCJEQKHZPVJHX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 394.43, ALogP 1.29, HBA 6, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(CC3CC3)CC2)C(=O)N1
InChIKey: WVVVZTYNCILRDX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.52, ALogP 2.46, HBA 6, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(Cc3ccccc3)CC2)C(=O)N1
InChIKey: NRMRNHPDYBGTNJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.56, ALogP 3.25, HBA 6, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): CC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: QFGVLITXAHSQBT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.47, ALogP 1.59, HBA 6, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): CN1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: KTLLOXQGVQXBSF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.46, ALogP 1.68, HBA 6, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C(=O)c3cccs3)CC2)C(=O)N1
InChIKey: QEINCUZDRZTOOF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.54, ALogP 2.56, HBA 7, HBD 2, PSA 108.05, QED 0.53
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: QPEQHAHYPSQKRM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.52, ALogP 2.37, HBA 7, HBD 2, PSA 131.84, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)C(=O)N1
InChIKey: YAPNDZAGUYDTAT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 519.95, ALogP 2.55, HBA 7, HBD 2, PSA 120.94, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)C3CC3)CC2)C(=O)N1
InChIKey: LKINTHUDVVLELA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.51, ALogP 1.98, HBA 6, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3cccs3)CC2)C(=O)N1
InChIKey: QBHSAKPHKDFXFL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.57, ALogP 2.95, HBA 7, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): N#Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: BRWGFVQABBELKB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 523.55, ALogP 2.76, HBA 7, HBD 2, PSA 131.84, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(Cl)nc3)CC2)C(=O)N1
InChIKey: LPZDWWQSUZYCFI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 533.97, ALogP 2.94, HBA 7, HBD 2, PSA 120.94, QED 0.38