lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ncccc3N)CC4)c2O1
InChIKey: QYNQDAFXODBCAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4Cl)CC3)ccc2[nH]1
InChIKey: SMSZLRCQJFZZDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: GLKFHODDQQHCAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.59, ALogP 4.63, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)cccc2O1
InChIKey: RWGFKKGYHOTXRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIKey: WIGFMKMFRGRSDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1
InChIKey: LGIBDQRYOFBMTC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.37, ALogP 4.02, HBA 3, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: IEIHXPJWOSDLBU-VWMOWEEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 851.97, ALogP 4.25, HBA 9, HBD 5, PSA 192.47, QED 0.09
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-VPYPQICLSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIKey: PHQOBFYGHBBCBV-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV-2 NS5
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.49, ALogP 4.1, HBA 5, HBD 2, PSA 101.29, QED 0.46
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: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: DTAVDUKDVHWDGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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: 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 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 in human HeLa cells assessed as stabilization of ubiquitin-tagged luciferase after 24 hrs by reporter gene assay
Measurement: EC50 < 1200 nM (pChEMBL 5.921000003814697)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
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 human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
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: 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 > 100000 nM (pChEMBL 4)
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: 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 = 95 nM (pChEMBL 7.019999980926514)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
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: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
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 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 = 513 nM (pChEMBL 6.289999961853027)
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 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 = 109 nM (pChEMBL 6.960000038146973)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 253.65, ALogP 1.55, HBA 6, HBD 3, PSA 109.56, QED 0.32
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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#CCCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
InChIKey: SIECIRCONJTJAI-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 = 1.17 nM (pChEMBL 8.930000305175781)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
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 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 = 454 nM (pChEMBL 6.340000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
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: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 793.35, ALogP 1.21, HBA 12, HBD 8, PSA 224.52, QED 0.06
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1125.79
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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.28, ALogP 1.96, HBA 7, HBD 3, PSA 96.09, QED 0.51
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor in rat brain membrane
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 725.89, ALogP 2.88, HBA 11, HBD 6, PSA 218.68, QED 0.06
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: IPJGAEWUPXWFPL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 233.23, ALogP 1.21, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Cl)cc1
InChIKey: FPZQYYXSOJSITC-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 207.62, ALogP 1.77, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: AQGZJQNZNONGKY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 268.23, ALogP 0.55, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Br)cc1
InChIKey: FECSFBYOMHWJQG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 252.07, ALogP 1.88, HBA 2, HBD 0, PSA 37.38, QED 0.72
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
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: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.44, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): O=C1C=CC(=O)N1CCCCN1C(=O)C=CC1=O
InChIKey: WXXSHAKLDCERGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
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: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
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: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
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: 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 > 1000 nM (pChEMBL 6)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 249.23, ALogP 0.91, HBA 7, HBD 3, PSA 118.79, QED 0.32
Compound (SMILES): Cc1cccc(N2C(=O)C=CC2=O)c1
InChIKey: PRZFFHNZHXGTRC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1635 nM (pChEMBL 5.789999961853027)
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 CoA-based HTS counter screen assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 0.4, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: HGXSLPIXNPASGZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: 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 = 2325 nM (pChEMBL 5.630000114440918)
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: 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 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 339.43, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): CC[C@]12CCN(C[C@H](O)c3ccccc3)C[C@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-CEWLAPEOSA-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 = 9500 nM (pChEMBL 5.019999980926514)
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 human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 237.65, ALogP 1.74, HBA 5, HBD 3, PSA 100.82, QED 0.55
Compound (SMILES): CC(C)c1ccccc1N1C(=O)C=CC1=O
InChIKey: LPCJJHOHZAMRMN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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 indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 254.7, ALogP 2.09, HBA 5, HBD 2, PSA 76.97, QED 0.8
Compound (SMILES): CCCCCCCc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: DWMHTPDWLOANCQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 189.17, ALogP 0.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: LMMOMHSYMJTOJF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1088.8
Compound (SMILES): CC(=O)N(CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)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)C(C)=O
InChIKey: GNMXNYQGIMRIMO-MVZBGDKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 931.01, ALogP -1.25, HBA 13, HBD 10, PSA 327.2, QED 0.05
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN(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: ZVXKAVCLDOWBAI-NWUFEJSMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 975.12, ALogP 0.08, HBA 16, HBD 10, PSA 317.78, QED 0.02
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN(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: PGVCBXIEPDXHHQ-NWUFEJSMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1102.83
Compound (SMILES): CC(=O)N(CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)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)C(C)=O
InChIKey: SZSPPFGEWTXLTQ-YZBIKCAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 945.04, ALogP -0.86, HBA 13, HBD 10, PSA 327.2, QED 0.05
Compound (SMILES): Nc1nonc1/C(=N/O)NCc1ccccc1
InChIKey: RDNDSCCANZUONG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP 0.58, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccccc1
InChIKey: BOACWWQRUZPMQY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.2, ALogP 0.9, HBA 6, HBD 3, PSA 109.56, QED 0.3
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccccc1Cl
InChIKey: RPRAFTGCRGFZSG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 253.65, ALogP 1.55, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: XAHCEMQKWSQGLQ-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 CoA-based HTS counter screen assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 203.2, ALogP 1.12, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(F)c1
InChIKey: JIOMRSWAMNOWRQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 191.16, ALogP 1.26, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CC1(C)CN2C(N)=NC(c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1
InChIKey: TVENQKPJIUJCEH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)no[n+]1[O-]
InChIKey: IJZDOWKMNHCYCN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.05, ALogP 1.61, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12
InChIKey: SCODXNNXABJQIY-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.41, ALogP 4, HBA 7, HBD 1, PSA 85.33, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)no[n+]1[O-]
InChIKey: KYPADQUGMCCXLJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.6, ALogP 1.5, HBA 4, HBD 0, PSA 76.76, QED 0.68
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=NCCCN12
InChIKey: KRRNBJQBFJHWFJ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.46, ALogP 3.29, HBA 7, HBD 1, PSA 85.33, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN12
InChIKey: WDVQMWDSGDTYIB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 443.48, ALogP 3.34, HBA 7, HBD 1, PSA 85.33, QED 0.63
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN12
InChIKey: MMUYGEDDWAWBAB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 465.44, ALogP 3.89, HBA 7, HBD 1, PSA 85.33, QED 0.59