lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QUAACMKIRHXEPE-BNTVGSGFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CRE-driven gene expression by luciferase reporter gene assay
Measurement: EC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: CXBUDGYAYBLEHP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): O[C@@H](CCc1ccccc1)C[C@H](O)/C=C/c1ccccc1
InChIKey: YSRHCYXKOMRFPK-SHVSIGCLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay
Measurement: IC50 = 29750 nM (pChEMBL 4.53000020980835)
Descriptors: MW 282.38, ALogP 3.44, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: DTAVDUKDVHWDGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: VRFSLJKVKQITMD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: GLAADHPXEHHDBC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): O=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1
InChIKey: XSSIRHWZAUPXID-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.54, ALogP 5.39, HBA 5, HBD 2, PSA 101.29, QED 0.31
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMIXAXLPZCFFCG-BQWNBIDXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CRE-driven gene expression by luciferase reporter gene assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@H](O)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: RXNAUBFWQLZYPM-RCYOWCBISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR expressed in COS1 cells by cell-based bioluminescence assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1
InChIKey: KATNUHQNJGNLPW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: KLEKLZQENVFICU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIKey: GXYXASQXUQIUBR-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.48, ALogP 4.24, HBA 5, HBD 2, PSA 101.29, QED 0.44
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NPBCMXATLRCCLF-IRRLEISYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CRE-driven gene expression by luciferase reporter gene assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): Clc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: JXWDMTUIBLTAEB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 18184.99 nM (pChEMBL 4.739999771118164)
Descriptors: MW 287.77, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(F)nc21
InChIKey: MHFWPUAKMSPBGS-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 481.27, ALogP 2.09, HBA 7, HBD 3, PSA 96.09, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: XORVGALEABYZRT-AMGFRPDHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.82, ALogP 1.75, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1cccc(Cl)c1
InChIKey: RUWUCFIAGRPKQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 253.65, ALogP 1.55, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): NCCNC(=O)CCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: YYCYMPDHACASSW-ZVGWPWKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 510, ALogP 1.21, HBA 9, HBD 5, PSA 151.21, QED 0.28
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1cccc(F)c1
InChIKey: GDNWRODWALZFSQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 237.19, ALogP 1.04, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: USWIYPRHODPZSP-SFUGEZHDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-KZOVSVDNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc(Cl)cc1
InChIKey: SOFDQJMABCOFNN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.65, ALogP 1.55, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)O)nc31)[C@H](O)[C@@H]2O
InChIKey: CHBAZAYEJUYWDY-DXTWCIHJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 553.02, ALogP 2.12, HBA 9, HBD 5, PSA 162.49, QED 0.2
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
InChIKey: IULIOUVEPNGURF-IMRXQVFVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 538.99, ALogP 1.43, HBA 10, HBD 4, PSA 151.49, QED 0.26
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
InChIKey: SIECIRCONJTJAI-DXTWCIHJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 553.02, ALogP 1.82, HBA 10, HBD 4, PSA 151.49, QED 0.19
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
InChIKey: AANUKDYJZPKTKN-HRKXUHDCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 567.05, ALogP 2.21, HBA 10, HBD 4, PSA 151.49, QED 0.17
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: HCVSTBTWZKEPQM-DXTWCIHJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 567.05, ALogP 0.33, HBA 10, HBD 6, PSA 180.31, QED 0.2
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: YREVRKNBIMSBSA-HRKXUHDCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.15
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: DLVLFJPARDPVFK-SDSNXHIZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 595.1, ALogP 1.11, HBA 10, HBD 6, PSA 180.31, QED 0.14
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: SRHHRFAGLLASFS-HRKXUHDCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.15
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: DIQKIIUQVZHRFM-SDSNXHIZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 595.1, ALogP 1.11, HBA 10, HBD 6, PSA 180.31, QED 0.14
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCNCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: NRUJZDKFSIKSAB-SDSNXHIZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 610.12, ALogP -0.08, HBA 11, HBD 7, PSA 192.34, QED 0.11
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@H]54)nc31)[C@H](O)[C@@H]2O
InChIKey: JTCAHGYSBRRENF-WVKKNMACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production treated 45 mins before forskolin challenge measured after 15 mins by radioimmunoassay relative to NECA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 793.35, ALogP 1.21, HBA 12, HBD 8, PSA 224.52, QED 0.06
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@H]54)nc31)[C@H](O)[C@@H]2O
InChIKey: AHJQRNYCTYLVOX-SNMHYVEZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 906.51, ALogP 1.89, HBA 13, HBD 9, PSA 253.62, QED 0.04
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@H]5[C@H](O)[C@H](O)[C@@]6(C(=O)NC)C[C@H]56)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: BJRYADSSKIBSOD-HMXAIGQHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1125.79
Compound (SMILES): CNC(=O)[C@]12C[C@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)O)nc31)[C@@H](O)[C@H]2O
InChIKey: VWHZKAYCOHCKRI-DRWADIHUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 538.99, ALogP 1.73, HBA 9, HBD 5, PSA 162.49, QED 0.21
Compound (SMILES): CNC(=O)[C@]12C[C@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)NCCN)nc31)[C@@H](O)[C@H]2O
InChIKey: DLVLFJPARDPVFK-FCUMZKRMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 595.1, ALogP 1.11, HBA 10, HBD 6, PSA 180.31, QED 0.14
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: LMYUTZPVPBXDQP-USNPWTNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 371.83, ALogP 2, HBA 7, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FKPGTHMEASTRAW-USNPWTNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 463.28, ALogP 1.96, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(F)cc1
InChIKey: SBKKXWSZVVDOLR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 191.16, ALogP 1.26, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)c1ccccc1
InChIKey: OPRBFENCQHCQFV-KDOFPFPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to mu opioid receptor in rat brain membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 0.55, HBA 5, HBD 4, PSA 124.76, QED 0.52
Compound (SMILES): CC(C)C[C@@H](CSSc1ncccc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PHCVTFOWSXYZCH-DVHLBBAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radiolabeled [D-Ala2,MePhe4,Gly-ol5]enkephalin binding to delta opioid receptor in rat brain membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 725.89, ALogP 2.88, HBA 11, HBD 6, PSA 218.68, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1=O
InChIKey: ZHLBWRSSJDVQPY-KTKRTIGZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 347.54, ALogP 5.95, HBA 2, HBD 0, PSA 37.38, QED 0.2
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: IPJGAEWUPXWFPL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 268.23, ALogP 0.55, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1cccc(Br)c1
InChIKey: HVSMGKDKCTVBDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.1, ALogP 1.66, HBA 6, HBD 3, PSA 109.56, QED 0.34
Compound (SMILES): Cc1cccc(N/C(=N\O)c2nonc2N)c1
InChIKey: AWLNUYVOVDYODL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.23, ALogP 1.21, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1Cl
InChIKey: KPQOXMCRYWDRSB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 207.62, ALogP 1.77, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(Cl)c1
InChIKey: QDEQBRUNBFJJPW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 207.62, ALogP 1.77, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Cl)cc1
InChIKey: FPZQYYXSOJSITC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 207.62, ALogP 1.77, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1Br
InChIKey: ZTHZEDRPKCLGAR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 252.07, ALogP 1.88, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(Br)c1
InChIKey: KJJYDECLTBAKCK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 252.07, ALogP 1.88, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: AQGZJQNZNONGKY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.23, ALogP 0.55, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): CC[C@@]12CCNC[C@@H]1Oc1ccc(O)cc12
InChIKey: QJJMTVYVGDVVPA-STQMWFEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 219.28, ALogP 1.79, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Br)cc1
InChIKey: FECSFBYOMHWJQG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 252.07, ALogP 1.88, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1I
InChIKey: AAZGPNZTJLHQJM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.07, ALogP 1.72, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BAHBDPWIXMBTRC-PTYIDMFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): CCc1cccc(N/C(=N\O)c2nonc2N)c1
InChIKey: YMXAUCQWOGOEIL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 247.26, ALogP 1.46, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(I)c1
InChIKey: QCAJOCSRIKUUFE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.07, ALogP 1.72, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(I)cc1
InChIKey: GIXQASIEVHMYQH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 299.07, ALogP 1.72, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccc(CN2C(=O)C=CC2=O)cc1
InChIKey: XFRPTDABLAIJMY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 296.28, ALogP 0.54, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CC[C@@]12CCN(C[C@@H](O)c3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-GIVPXCGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.44, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1-c1ccccc1
InChIKey: ABAMRMYDBGTLHX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 249.27, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C1C=CC(=O)N1CCCCN1C(=O)C=CC1=O
InChIKey: WXXSHAKLDCERGU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 248.24, ALogP -0.38, HBA 4, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): CC[C@@]12CCN(C[C@H](O)c3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-JBACZVJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.44, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): CC[C@]12CCNC[C@H]1Oc1ccc(O)cc12
InChIKey: QJJMTVYVGDVVPA-CHWSQXEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting
Measurement: ED50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 219.28, ALogP 1.79, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIKey: COZHNMYHYJDWAU-FPZANPRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 523.76, ALogP 7.15, HBA 4, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1
InChIKey: QQAJYNGNBJIZPR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.27, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: RXWKCYQPTDVVSI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 249.27, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIKey: SEGYOKHGGFKMCX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 520.49, ALogP 4.2, HBA 9, HBD 1, PSA 129.83, QED 0.39
Compound (SMILES): CC[C@]12CCN(C)C[C@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-ZIAGYGMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting
Measurement: ED50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IJADPUQVQVKFSF-YJKYBJRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 537.79, ALogP 7.24, HBA 5, HBD 0, PSA 55.84, QED 0.16
Compound (SMILES): CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIKey: YRNGHDGAXGHHKC-UNPBUSPFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 551.81, ALogP 7.93, HBA 4, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)OCc1ccccc1
InChIKey: PJTRSVXDCXQUPF-KVDSRRFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 641.94, ALogP 9.59, HBA 5, HBD 0, PSA 55.84, QED 0.12
Compound (SMILES): CC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BCNHLLUBXGJPDY-YURXEMDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 817.21, ALogP 11.53, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JGPNWSPULVHCLC-OCFNPWKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 845.27, ALogP 12.31, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CC(CCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: AYRGNSQKRNDAIP-CSLDADERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 789.16, ALogP 10.75, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@H]6C(C7)N(CC6CCC6)CC8)c4O[C@H]2CCC[C@H]3[C@H]1C5
InChIKey: ZRBBGKPHKZQOJO-YVVMWBFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 775.09, ALogP 9.79, HBA 7, HBD 0, PSA 68.31, QED 0.08
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)C(C)CCCCCCC(C)C(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@H]6C(C7)N(CC6CCC6)CC8)c4O[C@H]2CCC[C@H]3C1C5
InChIKey: FRVHDLURGWMQBI-QFWVTEBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 803.14, ALogP 10.28, HBA 7, HBD 0, PSA 68.31, QED 0.08
Compound (SMILES): CC(C)c1cccc(N/C(=N\O)c2nonc2N)c1
InChIKey: MHDAOJWVQGRNDF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 261.29, ALogP 2.02, HBA 6, HBD 3, PSA 109.56, QED 0.34
Compound (SMILES): CC(C)(C)c1cccc(N/C(=N\O)c2nonc2N)c1
InChIKey: WOORIEAPSZLDDI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 2.2, HBA 6, HBD 3, PSA 109.56, QED 0.34
Compound (SMILES): COc1cccc(N/C(=N\O)c2nonc2N)c1
InChIKey: YLOLMSSPFLTQPK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 249.23, ALogP 0.91, HBA 7, HBD 3, PSA 118.79, QED 0.32
Compound (SMILES): Cc1ccccc1N1C(=O)C=CC1=O
InChIKey: QYOJZFBQEAZNEW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 187.2, ALogP 1.42, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1cccc(N2C(=O)C=CC2=O)c1
InChIKey: PRZFFHNZHXGTRC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 187.2, ALogP 1.42, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: KCFXNGDHQPMIAQ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 187.2, ALogP 1.42, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChIKey: PYVHLZLQVWXBDZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.29, ALogP 0.4, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): O=C1C=CC(=O)N1CCOCCOCCN1C(=O)C=CC1=O
InChIKey: FERLGYOHRKHQJP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 308.29, ALogP -1.13, HBA 6, HBD 0, PSA 93.22, QED 0.4
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: HGXSLPIXNPASGZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.64, ALogP 1.69, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): CC[C@]12CCN(CCc3ccccc3)C[C@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting
Measurement: ED50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC[C@]12CCN(C[C@@H](O)c3ccccc3)C[C@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-HMXCVIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting
Measurement: ED50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 339.43, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): CCc1ccccc1N1C(=O)C=CC1=O
InChIKey: GZNWHPFWQMQXII-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 201.22, ALogP 1.68, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CC[C@]12CCN(C[C@H](O)c3ccccc3)C[C@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-CEWLAPEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting
Measurement: ED50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.43, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ORHZJUSHZUCMKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.09, ALogP 1.8, HBA 6, HBD 3, PSA 109.56, QED 0.34
Compound (SMILES): CO/N=C(\Nc1cccc(Cl)c1)c1nonc1N
InChIKey: JDIGPJJZXXFBNK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 267.68, ALogP 1.73, HBA 6, HBD 2, PSA 98.56, QED 0.5
Compound (SMILES): N=C(Nc1cccc(Cl)c1)c1nonc1N
InChIKey: ARPQKQSPFIFUCC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.65, ALogP 1.74, HBA 5, HBD 3, PSA 100.82, QED 0.55
Compound (SMILES): CCc1cccc(N2C(=O)C=CC2=O)c1
InChIKey: QFIKXIVPMBUQNX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 201.22, ALogP 1.68, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: FHVHFKZQDVQILM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 201.22, ALogP 1.68, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCCc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: OXBAUQMVAZPIFA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 215.25, ALogP 2.07, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC(C)c1ccccc1N1C(=O)C=CC1=O
InChIKey: LPCJJHOHZAMRMN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 215.25, ALogP 2.24, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): N/N=C(\Nc1cccc(Cl)c1)c1nonc1N
InChIKey: DRLJJRCCKOMJER-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.66, ALogP 1.04, HBA 6, HBD 3, PSA 115.35, QED 0.32
Compound (SMILES): Nc1nonc1C(=O)Nc1cccc(Cl)c1
InChIKey: IXZJVURCJZIZNO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 238.63, ALogP 1.56, HBA 5, HBD 2, PSA 94.04, QED 0.83
Compound (SMILES): Nc1nonc1C(=S)Nc1cccc(Cl)c1
InChIKey: ZMSXIOUVGRMXKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.7, ALogP 2.09, HBA 5, HBD 2, PSA 76.97, QED 0.8
Compound (SMILES): CC(C)c1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: CGGDDXJVSGFQON-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 215.25, ALogP 2.24, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCCCc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: DWMHTPDWLOANCQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 271.36, ALogP 3.63, HBA 2, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(O)cc1
InChIKey: BLLFPKZTBLMEFG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 189.17, ALogP 0.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CCc1ccc(CN2C(=O)C=CC2=O)cc1
InChIKey: KBUYYKSKCSPOOP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 215.25, ALogP 1.67, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: LMMOMHSYMJTOJF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 263.3, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN(N=C=S)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: KAIURMDWXDWNLH-PQVJJDQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 961.09, ALogP -0.31, HBA 16, HBD 10, PSA 317.78, QED 0.03
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN(C(=O)CBr)C(=O)CBr)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZBQSOPFHVNYWMQ-PQVJJDQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1088.8