lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 328.25 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: NEJYXMRABWUWPB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 3, PSA 83.21, QED 0.47
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: PCJHPJKWAQUXIC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIKey: PESIVUUPADYIOC-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.34, ALogP 3.42, HBA 4, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: PNOKFRCVUHGEFF-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.44, ALogP 4.24, HBA 5, HBD 3, PSA 82.18, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3[nH]2)cc1
InChIKey: OWDSNDZARSGGNT-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 281.28, ALogP 2.92, HBA 5, HBD 2, PSA 96.21, QED 0.44
Compound (SMILES): Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIKey: PPNYCLRMTDRLPD-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.72, ALogP 4.45, HBA 3, HBD 2, PSA 37.2, QED 0.8
Compound (SMILES): O=C(CC1CCCC1)Nc1ccc2c(c1)CCC2
InChIKey: OXPLLFKSCODFPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.35, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1
InChIKey: QHKAIZZULJHVRC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 403.92, ALogP 4.79, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: QIFXARBSCYEPAY-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.38, ALogP 2.49, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIKey: NDVQELHLBFVILT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.9, ALogP 4.04, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): Cl.Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: NJIDCASBRKMMBG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2452.73 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: NEJYXMRABWUWPB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 3, PSA 83.21, QED 0.47
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: PCJHPJKWAQUXIC-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3683 nM (pChEMBL 5.429999828338623)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3[nH]2)cc1
InChIKey: OWDSNDZARSGGNT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 281.28, ALogP 2.92, HBA 5, HBD 2, PSA 96.21, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIKey: NDVQELHLBFVILT-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.9, ALogP 4.04, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2646 nM (pChEMBL 5.579999923706055)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): Cl.Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: NJIDCASBRKMMBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 494.94 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: NEJYXMRABWUWPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 3, PSA 83.21, QED 0.47
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: PCJHPJKWAQUXIC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5925 nM (pChEMBL 5.230000019073486)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): Cl.Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: NJIDCASBRKMMBG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2276.67 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: NEJYXMRABWUWPB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 3, PSA 83.21, QED 0.47
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): Cl.Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: NJIDCASBRKMMBG-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 3.67, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 700.49 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 4012.36 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl
InChIKey: NQYGTTYTHFNECU-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 15475 nM (pChEMBL 4.809999942779541)
Descriptors: MW 496.03, ALogP 5.84, HBA 7, HBD 1, PSA 69.36, QED 0.25
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 = 2839.13 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A
Measurement: IC50 = 3914.46 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 = 11135 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1
Measurement: IC50 = 4409.59 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 3417.03 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
InChIKey: PLCWPZZXOZWYJR-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.4, ALogP 3.13, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2
Measurement: IC50 = 3980.92 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 = 2597.49 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 = 10335.6 nM (pChEMBL 4.989999771118164)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 3065.46 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 = 3483.76 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R
Measurement: IC50 = 3864.8 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119
Measurement: IC50 = 4007.06 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 1848.39 nM (pChEMBL 5.730000019073486)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 4438.57 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 3478.47 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIKey: NQLIYKXNAXKMBL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1
Measurement: IC50 = 3180.14 nM (pChEMBL 5.5)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: NKGRTRASISLCCZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13-mediated collagen degradation by SDS-PAGE
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 306.34, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: DKTYDWAJILHINP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 504.99, ALogP 4.42, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: UTCUOTDVVXFCLJ-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.07, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: AIBSVCNXTNBLRF-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 3.93, HBA 7, HBD 0, PSA 74.51, QED 0.47
Compound (SMILES): CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: OMFNSKIUKYOYRG-MOSHPQCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: VJCACPMAAVZCPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: RUMNCJSUPKAMTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HRXSTBZYYQOBSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.51, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (60 to 431 residues)(unknown origin) in presence of [gamma-32]ATP by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.46, ALogP 6.25, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HLSYGDSWXJGENX-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity against prostaglandin F receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.49, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): c1ccc2c(c1)CCN2CCN1CCc2ccccc21
InChIKey: GOVGXMFTKMWFCG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.37, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O
InChIKey: KAAZONMQZCIBTC-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.26, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR expressed in human A549 cell line
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: IJOLYFZBLJPKPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 preincubated with compound
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 440.43, ALogP 4.95, HBA 5, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): CC[C@@](C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: PPABEUFJNVWETL-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: VSOXNKKUQGJVEA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccn1
InChIKey: SUYUTNCKIOLMAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  811 nM (pChEMBL 6.091000080108643)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (1 to 359 residues) (unknown origin) using ARTKQTARK(me3)-STGGKAPRKQLA-GGK(biotin) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: NKGRTRASISLCCZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant ADAM17 by fluorometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.34, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: DKTYDWAJILHINP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 504.99, ALogP 4.42, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: UTCUOTDVVXFCLJ-AREMUKBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1-mediated collagen degradation by SDS-PAGE
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 547.07, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: OMFNSKIUKYOYRG-MOSHPQCFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: VJCACPMAAVZCPB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: RUMNCJSUPKAMTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HRXSTBZYYQOBSY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: Inhibition of SGK2 (unknown origin) in presence of [gamma-32]ATP by scintillation proximity assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 382.46, ALogP 6.25, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HLSYGDSWXJGENX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of thromboxane A2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.49, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O
InChIKey: KAAZONMQZCIBTC-RIYZIHGNSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  37700 nM (pChEMBL 4.423999786376953)
Descriptors: MW 278.26, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): CC[C@@](C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: PPABEUFJNVWETL-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: VSOXNKKUQGJVEA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccn1
InChIKey: SUYUTNCKIOLMAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1470 nM (pChEMBL 5.833000183105469)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full-length KDM5A (1 to 1090 residues)(unknown origin) using ARTK(me3)-QTARKSTGGKAPRKQLA-GGK(biotin) as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5