lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cc(C(=O)O)[nH]c2c1
InChIKey: ZKGSVVHFMZASJS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 2.17, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)nc2c1
InChIKey: ZCDFRCAJGXZHBJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 176.18, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)O)c(C)o2)cc1
InChIKey: VXXTXOXICOOAFL-HSZRJFAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.47, ALogP 4.84, HBA 4, HBD 2, PSA 88.77, QED 0.44
Compound (SMILES): COc1ccccc1C1=C(c2ccccc2)C(=O)N/C1=C\c1ccc(/C=C/C(=O)O)o1
InChIKey: ZZXYLZIUUBKEFT-MCDHDYCYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.43, ALogP 4.47, HBA 4, HBD 2, PSA 88.77, QED 0.58
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: VKQVQSJCBBIJFN-OAQYLSRUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 399.45, ALogP 3.67, HBA 4, HBD 2, PSA 84.22, QED 0.52
Compound (SMILES): C=CCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: DPIYTCQGFANXRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 345.42, ALogP 5.01, HBA 4, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): O=C([O-])COc1cccc(/C=C2\NC(=O)C(c3ccccc3)=C2c2ccccc2)c1.[Na+]
InChIKey: DSDPFXYQTHXQHS-XGRJIHFXSA-M
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 397.43, ALogP 4.23, HBA 3, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CC(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: YVKDKDPVFHFMDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.35, ALogP 4.28, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): CC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIKey: HUNXBGKWXGUOOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 319.38, ALogP 4.46, HBA 4, HBD 0, PSA 30.19, QED 0.7
Compound (SMILES): CC1(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1.Cl
InChIKey: GUCIUZDOCMFAAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.36, ALogP 4.21, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]c(C(=O)O)nc2c1
InChIKey: BVHHTDXFMXBIJX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 187.16, ALogP 1.13, HBA 3, HBD 2, PSA 89.77, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: AZXJPZVGZBWZMA-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.38, ALogP 2.31, HBA 3, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): O=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIKey: OEMQUBXYMQNIGH-CQSZACIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.41, ALogP 3.2, HBA 4, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: ADGMDJYORUZUNO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.6, ALogP 3.66, HBA 8, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): Cc1occc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: IBXZTXVMQARJHH-CYBMUJFWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 313.31, ALogP 1.89, HBA 4, HBD 3, PSA 108.22, QED 0.67
Compound (SMILES): N#C/C=C/c1ccc(/C=C2\NC(=O)C(c3ccccc3)=C2c2ccco2)o1
InChIKey: YTIPBMGDMNWDNO-YDCUYDEASA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.37, ALogP 4.49, HBA 4, HBD 1, PSA 79.17, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H](Cc3nc4ccccc4[nH]3)C(=O)O)c(C)o2)cc1
InChIKey: AXQQYBVKSOBJAU-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.44, ALogP 3.57, HBA 5, HBD 3, PSA 117.45, QED 0.42
Compound (SMILES): COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(OC)cc2)oc1C
InChIKey: GUMFVHFOLWULTF-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of 8His-tagged Pin1 PPIase domain (45-163)
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 433.46, ALogP 3.65, HBA 6, HBD 2, PSA 106.45, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(/C=C2\NC(=O)C(c3ccccc3)=C2c2ccco2)o1
InChIKey: HSZMZNHHUMSGEH-HNMBUVAWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.36, ALogP 4.05, HBA 4, HBD 2, PSA 92.68, QED 0.66
Compound (SMILES): COc1ccc(C2=C(c3ccco3)/C(=C/c3ccncc3)NC2=O)cc1OC
InChIKey: XCOCYHBUZICJPI-VBKFSLOCSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 374.4, ALogP 3.77, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): NCC(N)C(=O)O
InChIKey: PECYZEOJVXMISF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GTA2 receptor expressed in tsA201 cells assessed as inhibition of [3H]GABA uptake by liquid scintillation method
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 104.11, ALogP -1.64, HBA 3, HBD 3, PSA 89.34, QED 0.39
Compound (SMILES): CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl
InChIKey: GITPCGSPKUQZTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): Cc1n[nH]c2c1C(=O)CCC2
InChIKey: VROXGINCMQLXRS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 150.18, ALogP 1.24, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: HPTQHXKWSUVNNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 178.23, ALogP 1.87, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): CCCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: ZXKLDYGEPALRQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 307.49, ALogP 3.72, HBA 3, HBD 2, PSA 27.3, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc2cn([N+](=O)[O-])nc12
InChIKey: XHSWVNQODRKABJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 208.13, ALogP 0.98, HBA 6, HBD 0, PSA 104.1, QED 0.54
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: GXJVURRBUPFKPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 80220 nM (pChEMBL 4.099999904632568)
Descriptors: MW 249.34, ALogP 2.21, HBA 3, HBD 2, PSA 54.43, QED 0.75
Compound (SMILES): CNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: KYJGZBFCLPEGEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.37, ALogP 2.47, HBA 3, HBD 2, PSA 40.44, QED 0.76
Compound (SMILES): CCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: QGPMLMREOAIHHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 277.39, ALogP 2.86, HBA 3, HBD 2, PSA 40.44, QED 0.81
Compound (SMILES): Clc1n[nH]c2ccccc12
InChIKey: QPHAGNNWDZSKJH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant NOS1 assessed as citrulline formation
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): CCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: AVWJOTJTXMDSPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 291.42, ALogP 3.25, HBA 3, HBD 2, PSA 40.44, QED 0.84
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: KFJULWOMXXXCAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.44, ALogP 4.37, HBA 3, HBD 2, PSA 40.44, QED 0.8
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: SRESKHZWUZZRAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 265.41, ALogP 2.68, HBA 3, HBD 2, PSA 41.29, QED 0.77
Compound (SMILES): CNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: GNONMTQBVISFEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 62340 nM (pChEMBL 4.210000038146973)
Descriptors: MW 279.43, ALogP 2.94, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): CCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: IPWQBOAGNIOTBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 293.46, ALogP 3.33, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): C#CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIKey: XGTLPGBZBAYREK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.35, ALogP 2.03, HBA 6, HBD 1, PSA 85.82, QED 0.52
Compound (SMILES): Cn1c(Cc2cccs2)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIKey: VHWYUMTZLRBOPH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 396.47, ALogP 2.6, HBA 8, HBD 0, PSA 74.96, QED 0.5
Compound (SMILES): C=CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIKey: LIMBCJHHZJITSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.4, ALogP 2.59, HBA 7, HBD 0, PSA 74.96, QED 0.46
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1Br)C(=O)O
InChIKey: BHDZFVPHTQMPHF-BLELIYKESA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.2, ALogP -0.64, HBA 6, HBD 4, PSA 113.01, QED 0.38
Compound (SMILES): CSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: UFRAPVWLWUGSAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.5, ALogP 2.54, HBA 8, HBD 1, PSA 85.82, QED 0.51
Compound (SMILES): CSCCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIKey: BTKPFKOQBYZHIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 432.45, ALogP 2.76, HBA 7, HBD 1, PSA 85.82, QED 0.49
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: FPIHBXLUUOSXHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.43, ALogP 1.78, HBA 8, HBD 0, PSA 84.19, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: FQRBRPSDGDUNDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.51, ALogP 4.83, HBA 3, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: ZYPXRLCRQCQKNI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.43, ALogP 2.77, HBA 6, HBD 1, PSA 85.82, QED 0.56
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: GXOOFWBKWUTYIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.46, ALogP 1.84, HBA 9, HBD 0, PSA 84.19, QED 0.47
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIKey: ACRHQCILRCGEKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.41, ALogP 2.05, HBA 8, HBD 0, PSA 84.19, QED 0.45
Compound (SMILES): C=CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: VLZSBCXHJFOEMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.42, ALogP 2.37, HBA 7, HBD 1, PSA 85.82, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: GKJAWXNDLJPCHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 340.34, ALogP 1.26, HBA 8, HBD 0, PSA 88.1, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIKey: WMTXPOCNKSIZIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.31, ALogP 1.25, HBA 7, HBD 1, PSA 98.96, QED 0.61
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: LNUPSMNRUGXWSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.38, ALogP 2.14, HBA 6, HBD 1, PSA 85.82, QED 0.6
Compound (SMILES): CCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: QZPINWXZBCTSMC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.56, ALogP 2.94, HBA 9, HBD 0, PSA 74.96, QED 0.4
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIKey: WTCBOLXJTPLBML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.34, ALogP 1.73, HBA 7, HBD 1, PSA 98.96, QED 0.6
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: PPBHCKHMCRVBPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.41, ALogP 2.2, HBA 7, HBD 1, PSA 85.82, QED 0.59
Compound (SMILES): Cn1c(Cc2c(F)cccc2F)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIKey: WCFZQVPJCXXOQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 426.42, ALogP 2.82, HBA 7, HBD 0, PSA 74.96, QED 0.48
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: OKKKKDDZWVEAJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.41, ALogP 2.15, HBA 7, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: KREASJLNBUJKES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.41, ALogP 2.53, HBA 6, HBD 1, PSA 85.82, QED 0.57
Compound (SMILES): CCCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: HNPPNTDYMQODJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.46, ALogP 3.31, HBA 6, HBD 1, PSA 85.82, QED 0.47
Compound (SMILES): CCSCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: IJMAVXFBRNVRRG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.5, ALogP 2.87, HBA 7, HBD 1, PSA 85.82, QED 0.45
Compound (SMILES): CCSCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIKey: CTVGQBWNODPZEI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.46, ALogP 2.46, HBA 8, HBD 1, PSA 98.96, QED 0.46
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: QGMJNVQSONTZOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 354.37, ALogP 1.74, HBA 8, HBD 0, PSA 88.1, QED 0.54
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: SSHDELUWPYLWLW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.43, ALogP 2.21, HBA 8, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: CTVYBDZFLIPCGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.43, ALogP 2.54, HBA 7, HBD 0, PSA 74.96, QED 0.52
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: FPHCHSKRTSLIEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.39, ALogP 2.13, HBA 8, HBD 0, PSA 88.1, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: OCYNMYPMSJPZPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.45, ALogP 2.38, HBA 8, HBD 0, PSA 74.96, QED 0.48
Compound (SMILES): CCSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: LNGBTXFYJKVSRF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 416.53, ALogP 2.93, HBA 8, HBD 1, PSA 85.82, QED 0.45
Compound (SMILES): O=c1c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c(=O)n1CC1CC1
InChIKey: BTRZVCRDJQWYSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.45, ALogP 2.59, HBA 7, HBD 1, PSA 85.82, QED 0.56
Compound (SMILES): NC(CCSC[C@@H]1C[C@@H](O)C(O)O1)C(=O)O
InChIKey: IUNYEYCPMAEUHT-MWHLNWJDSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 251.3, ALogP -1.01, HBA 6, HBD 4, PSA 113.01, QED 0.45
Compound (SMILES): CO[C@H]1[C@@H](CSCCC(N)C(=O)O)OC(O)[C@@H]1O
InChIKey: UUEVJIMBQATZBS-SZAGHJGMSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 281.33, ALogP -1.39, HBA 7, HBD 4, PSA 122.24, QED 0.42
Compound (SMILES): CO[C@@H]1[C@@H](CSCCC(N)C(=O)O)OC(O)[C@@H]1O
InChIKey: UUEVJIMBQATZBS-UHSHOCGUSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 281.33, ALogP -1.39, HBA 7, HBD 4, PSA 122.24, QED 0.42
Compound (SMILES): NCCCCC(=O)Nc1ccc(OCCCN)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KSUYVZQDQDRLAK-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 476.58, ALogP 4.53, HBA 6, HBD 4, PSA 128.7, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIKey: BYAALMZFIOWQPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.37, ALogP 2.12, HBA 7, HBD 1, PSA 98.96, QED 0.57
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: IQFWYNFDWRYSRA-BLELIYKESA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 267.3, ALogP -2.04, HBA 7, HBD 5, PSA 133.24, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: OAPRLCDYMRNYNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.43, ALogP 2.59, HBA 7, HBD 1, PSA 85.82, QED 0.57
Compound (SMILES): C#CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: PGYIIWBQROMXCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 366.4, ALogP 1.81, HBA 7, HBD 1, PSA 85.82, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: MHAUZMSHZITGEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells by microplate beta scintillation counting
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.46, ALogP 2.6, HBA 8, HBD 0, PSA 74.96, QED 0.51
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@H]1F)C(=O)O
InChIKey: PXNSHTCESFYLEA-VYERIXCVSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 269.29, ALogP -1.06, HBA 6, HBD 4, PSA 113.01, QED 0.45
Compound (SMILES): COC1O[C@H](CSCC[C@H](N)C(=O)O)[C@H](F)[C@H]1O
InChIKey: FTSSQMOSEYTTKM-GLKJKQMBSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 283.32, ALogP -0.41, HBA 6, HBD 3, PSA 102.01, QED 0.55
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1F)C(=O)O
InChIKey: PXNSHTCESFYLEA-BLELIYKESA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 269.29, ALogP -1.06, HBA 6, HBD 4, PSA 113.01, QED 0.45
Compound (SMILES): NCCCCCCCC(=O)Nc1ccc(OCCCN)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HCFOAUZKNLDOPQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 518.66, ALogP 5.7, HBA 6, HBD 4, PSA 128.7, QED 0.18
Compound (SMILES): COc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: SCPKUJWXPVROSY-UXXRCYHCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 325.32, ALogP -1.01, HBA 8, HBD 4, PSA 120.97, QED 0.56
Compound (SMILES): CCCCCCCCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=CC1(C)OC2=O
InChIKey: AJMOTYVQXGVOQB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta by [3H]dTTP incorporation assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.55, ALogP 6.03, HBA 6, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): CC12C=C(O)C(=O)C=C1c1cccc(O)c1C(=O)O2
InChIKey: YXHIINRNTKTBDX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta by [3H]dTTP incorporation assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.23, ALogP 1.73, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): CN1CCN(c2nc(N)nc3c2ncn3Cc2ccccc2)CC1
InChIKey: QJLJTWCOYMCQNY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.4, ALogP 1.21, HBA 7, HBD 1, PSA 76.1, QED 0.78
Compound (SMILES): CN1CCN(Cc2cn(Cc3ccccc3)nn2)CC1
InChIKey: KOVPBFPTUCFWFN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 271.37, ALogP 1.07, HBA 5, HBD 0, PSA 37.19, QED 0.83
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3)ncn2)CC1
InChIKey: PEJDGFJXQFGUPP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 283.38, ALogP 1.84, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): Cc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: GTYOYEGMJMKJRE-UXXRCYHCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.32, ALogP -0.71, HBA 7, HBD 4, PSA 111.74, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccccc3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YLTDNVVQKRHCJP-RKQHYHRCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 295.29, ALogP -1.02, HBA 7, HBD 4, PSA 111.74, QED 0.56
Compound (SMILES): CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIKey: ICAQZJCLBRKWBG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(C(C)(C)C)cc3)nc(N)n2)CC1
InChIKey: UBBAYPBOESVVOU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.5, ALogP 2.72, HBA 6, HBD 2, PSA 70.31, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: XNHDATKECHOISP-RKQHYHRCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 340.29, ALogP -1.11, HBA 9, HBD 4, PSA 154.88, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YKACTKXMYNIMHP-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.35, ALogP 0.13, HBA 7, HBD 4, PSA 111.74, QED 0.62
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCF)c2)cc1
InChIKey: LJYBPMRPPBTBRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 1, PSA 101.91, QED 0.38
Compound (SMILES): CC(C)c1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIKey: NJKVIQBIBILNJY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.48, ALogP 2.55, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(-c4ccccc4)cc3)nc(N)n2)CC1
InChIKey: COWYWYMPDUMYOA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 374.49, ALogP 3.09, HBA 6, HBD 2, PSA 70.31, QED 0.72
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCBr)c2)cc1
InChIKey: GEKSWALNDXSWLV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 599.43, ALogP 4.61, HBA 9, HBD 1, PSA 101.91, QED 0.26
Compound (SMILES): CN1CCN(c2cc(N3CCc4ccccc4C3)nc(N)n2)CC1
InChIKey: PEEXFUMXYMIAJR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.43, ALogP 1.37, HBA 6, HBD 1, PSA 61.52, QED 0.9
Compound (SMILES): CN1CCN(c2cc(N3Cc4ccccc4C3)nc(N)n2)CC1
InChIKey: INLNXPOQTXWVNV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.41, ALogP 1.33, HBA 6, HBD 1, PSA 61.52, QED 0.9
Compound (SMILES): COc1c(Cl)cnn(-c2ccccc2)c1=O
InChIKey: GRENYEBQTKKRGC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 236.66, ALogP 1.89, HBA 4, HBD 0, PSA 44.12, QED 0.8
Compound (SMILES): COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCF)cc2)cc(OC)c1OC
InChIKey: UOCWQSCYEUUPBJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 1, PSA 101.91, QED 0.38
Compound (SMILES): CN1CCN(c2cc(OCc3ccccc3)nc(N)n2)CC1
InChIKey: GOCAMEQQBAPVMS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.38, ALogP 1.39, HBA 6, HBD 1, PSA 67.51, QED 0.92
Compound (SMILES): Cn1ccc2c3ccccc3nc-2c1
InChIKey: UDHBHTHWWOQPBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human liver MAO-A expressed in yeast using kynuramine as substrate preincubated for 3 mins followed by substrate addition by double reciprocal plot analysis
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 182.23, ALogP 2.68, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): C=Cc1ncc(OC)c2c1[nH]c1ccccc12
InChIKey: HJVIUZHNRJYUTG-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 9196 nM (pChEMBL 5.039999961853027)
Descriptors: MW 224.26, ALogP 3.37, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CN1CCN(c2cc(SCc3ccccc3)nc(N)n2)CC1
InChIKey: DMUWOZJSJMBTIM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 315.45, ALogP 2.1, HBA 6, HBD 1, PSA 58.28, QED 0.69
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1
InChIKey: ZMNCLMNQEJOEDY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CC(=O)NC[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)C[C@@H](CO)N21
InChIKey: MQMFKTWPMVRWJQ-OJHQEIPXSA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Inhibition of human placenta beta-N-acetylglucosaminidase by pNP-GlcNAc substrate hydrolysis assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 260.29, ALogP -2.98, HBA 6, HBD 5, PSA 113.26, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: XPJWMTPRJTUTBX-CZULRBLNSA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Inhibition of human placenta beta-N-acetylglucosaminidase by pNP-GlcNAc substrate hydrolysis assay
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 299.28, ALogP -2.04, HBA 7, HBD 5, PSA 144.91, QED 0.43