lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
InChIKey: GORYZYUNDWMPJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.58, ALogP 6.84, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 14.74 nM (pChEMBL 7.829999923706055)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1541.55
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1
InChIKey: JJTYWBMDLBXULI-KEBDBYFISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
InChIKey: GORYZYUNDWMPJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.58, ALogP 6.84, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptosome incubated for 10 mins followed by [3H]DA addition and measured after 20 mins by TopCount scintillation counting method
Measurement: IC50 = 20.01 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1541.55
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1
InChIKey: JJTYWBMDLBXULI-KEBDBYFISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9920 nM (pChEMBL 5.002999782562256)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1541.55
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92467 nM (pChEMBL 4.033999919891357)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human kappa opioid receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92467 nM (pChEMBL 4.033999919891357)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-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 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-DJIMGWMZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein engagement assay
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein activation assay
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based beta-arrestin engagement assay
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein engagement assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein activation assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to human beta3 adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement assay
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2 adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human beta1 adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha-2C adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha-2B adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha-2A adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha-1D adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha-1B adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha-1A adrenergic receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79