lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2nc3sc4c(NCCO)ncnc4c3cc2CS1
InChIKey: OBYIWIDPXYPQJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.48, ALogP 3.21, HBA 7, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): N#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: FKPSTRSNPVWINL-YRNVUSSQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.69, ALogP 3.71, HBA 4, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): COc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1
InChIKey: IOXREBLQQOCZGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.62, ALogP 4.11, HBA 5, HBD 1, PSA 41.9, QED 0.52
Compound (SMILES): Cc1ccc[n+](CC(=O)c2cc3ccccc3oc2=O)c1.[Br-]
InChIKey: OWENTRAVNDRYKC-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.3, ALogP 2.27, HBA 3, HBD 0, PSA 51.16, QED 0.42
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1cc(C=O)c2ccccc21
InChIKey: VEGCSPAUOSUYPY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.71, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Nc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-FSIIMWSLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): CC(=O)Nc1c(-c2ccccc2)nc2ncccn12
InChIKey: MIPSZXULSPQWNJ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.28, ALogP 2.35, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIKey: SKUPLIWRCDNJOY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.79, ALogP 4.99, HBA 5, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIKey: HCNGBLGHYGNVLD-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.48, ALogP 1.7, HBA 7, HBD 1, PSA 110.08, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1
InChIKey: QBZAATCVTGGOHX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.53, ALogP 4.18, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(C3CCCCC3)nc3ccccc23)s1
InChIKey: YOXMCTRHOFSCSD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.57, ALogP 4.82, HBA 7, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): CC(C)C[C@H](N)CSSC[C@@H](N)CC(C)C.Cl.Cl
InChIKey: ZKLYONZOWYVALX-AQEKLAMFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.5, ALogP 3.11, HBA 4, HBD 2, PSA 52.04, QED 0.5
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
InChIKey: GJRZTMDAAWCEQN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.34, ALogP 2.9, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC
InChIKey: ZAOVZQWTWKHZCZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.37, ALogP 3.57, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccc(O)c(OCC)c2)c(C#N)c(N)n1
InChIKey: XOUGEAWFJJICQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 3.26, HBA 5, HBD 2, PSA 92.16, QED 0.88
Compound (SMILES): O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1
InChIKey: SWLAKVCPDFLJCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.84, ALogP 3.66, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): c1coc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: HBZQHZBOAMMZEW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.22, ALogP 2.73, HBA 6, HBD 0, PSA 70.52, QED 0.7
Compound (SMILES): CCOC(=O)c1cc2occc2n1CC(=O)NC1CCCCC1C
InChIKey: VTSHTAXJFFHCML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.4, ALogP 3.11, HBA 5, HBD 1, PSA 73.47, QED 0.85
Compound (SMILES): Cc1ccc(C(c2sc3ncnn3c2O)N2CC(C)CC(C)C2)cc1
InChIKey: QSFMLTRNMJEJIR-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.5, ALogP 3.87, HBA 6, HBD 1, PSA 53.66, QED 0.77
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
InChIKey: WUEWTPLKUVRBAB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.5, ALogP 2.72, HBA 8, HBD 2, PSA 95.61, QED 0.58
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCO1
InChIKey: MYSNTDIGGVKBLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.41, ALogP 3.5, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(=O)NCc1ccc(C(=O)CCl)s1
InChIKey: BBDWEMUVRXBMRC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.7, ALogP 1.81, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(CC#N)=NC(C)(C)C2
InChIKey: GGWIVRMILGZNSD-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.32, ALogP 2.74, HBA 4, HBD 0, PSA 54.61, QED 0.84
Compound (SMILES): O=S(=O)(CC(O)COc1ccccc1Cl)c1ccccc1
InChIKey: PDPAERLOHOYOJF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.8, ALogP 2.55, HBA 4, HBD 1, PSA 63.6, QED 0.89
Compound (SMILES): CC(CC(=O)NC1CCCC1)c1ccccc1
InChIKey: UBFYIRDVECNNPV-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 231.34, ALogP 3.24, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1
InChIKey: LJSWEIZYRIMCAN-LDADJPATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.42, ALogP 2.11, HBA 5, HBD 2, PSA 75.6, QED 0.64
Compound (SMILES): CN(C)CCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: RFAVCBLRBSSOGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.39, ALogP 3.31, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1
InChIKey: MEUITMQIYLGTIX-AATRIKPKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.19, ALogP 4.46, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: PZXKTSPSXMUQAQ-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.47, ALogP 3.26, HBA 9, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: VCTDCYCBUZXFIR-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.4, ALogP 1.32, HBA 8, HBD 1, PSA 99.73, QED 0.73
Compound (SMILES): Clc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: AHBSUJXKRKWNBN-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.75, ALogP 4.01, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)C1CCCCC1
InChIKey: LGLGJNJJNPEAMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.33, ALogP 3.05, HBA 3, HBD 2, PSA 85.33, QED 0.91
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChIKey: CAVQBDOACNULDN-KHFUBBAMSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 26854.5 nM (pChEMBL 4.570000171661377)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: AWXJYZWFGCBTLC-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.45, ALogP 6.45, HBA 5, HBD 1, PSA 65.78, QED 0.33
Compound (SMILES): O=C(OCc1ccccc1)c1ccc2c(c1)-c1ccccc1C2=O
InChIKey: NCIFBRHXIDGDDR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.34, ALogP 4.26, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): COc1cccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)c1
InChIKey: NDIMLPDKTLIFDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.55, ALogP 4.03, HBA 5, HBD 3, PSA 113.52, QED 0.27
Compound (SMILES): COC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: UHGKECWMKCFMNO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 3.69, HBA 6, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2cccs2)cc1
InChIKey: NRSOGUSQGSRUCP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 260.32, ALogP 2.74, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1
InChIKey: JGXBBZPMRIVBBZ-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 297.41, ALogP 4.46, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: DLXQIDMLWQCEFE-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29903 nM (pChEMBL 4.52400016784668)
Descriptors: MW 536.12, ALogP 4.45, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: KIBUSDPNWKTJGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.53, ALogP 4.27, HBA 8, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CN(CC)C(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: JZZULWKJZPLGMG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.84, ALogP 3.08, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)NCc1ccco1
InChIKey: WEFPHWQPDUBGEB-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.51, ALogP 3.08, HBA 8, HBD 1, PSA 99.25, QED 0.53
Compound (SMILES): CCc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1
InChIKey: GJXNUHXUIJNKCC-WJDWOHSUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.5, ALogP 3.46, HBA 5, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC
InChIKey: RILWIHZZVLHXNW-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 490.61, ALogP 2.47, HBA 8, HBD 1, PSA 110.72, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: NBKADWBGVUKBCO-SNAWJCMRSA-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 = 3361 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.66, ALogP 3.74, HBA 4, HBD 0, PSA 73.35, QED 0.37
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: YAGIZEPEBTXABQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.46, ALogP 2.74, HBA 8, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cn1c(C(=O)OCC(=O)NCCc2ccccc2)cc2sccc21
InChIKey: FCLCYQCRHHKBLN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.42, ALogP 2.76, HBA 5, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(CC)s1
InChIKey: BKJNRBJOGKPVGQ-CLFYSBASSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.31, ALogP 2.78, HBA 4, HBD 0, PSA 50.09, QED 0.46
Compound (SMILES): CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccoc1C
InChIKey: XYPZGYHFCWNARO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.44, ALogP 4.15, HBA 6, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
InChIKey: VDXLCMQHRBFYQI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.41, ALogP 2.54, HBA 6, HBD 1, PSA 97.83, QED 0.64
Compound (SMILES): Cc1ccc2nc(O)c(CN(C)C(=O)c3ccccn3)cc2c1
InChIKey: UXVPLNYGKBQROQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 307.35, ALogP 2.92, HBA 4, HBD 1, PSA 66.32, QED 0.81
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2ccco2)C1=O
InChIKey: NWESCIXDDXLXIX-RMKNXTFCSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.29, ALogP 1.88, HBA 6, HBD 0, PSA 76.82, QED 0.62
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1
InChIKey: SGJMISOKPTWCGI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 377.49, ALogP 3.59, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): COC(=O)c1c(-c2cccc(OC)c2)csc1N
InChIKey: YDYZHGKGTXEBGM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.32, ALogP 2.79, HBA 5, HBD 1, PSA 61.55, QED 0.86
Compound (SMILES): Clc1ccc(-c2nc(-c3cnccn3)no2)cc1
InChIKey: SYWQQHUTPGARIZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.67, ALogP 2.85, HBA 5, HBD 0, PSA 64.7, QED 0.71
Compound (SMILES): Cc1ccc2sc(NNC(=O)C3=COCCO3)nc2c1C
InChIKey: TUSTZXOADXGKIW-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.36, ALogP 2.24, HBA 6, HBD 2, PSA 72.48, QED 0.85
Compound (SMILES): COc1cccc(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1
InChIKey: VYTKWQGCBIBBCN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.88, ALogP 3.1, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)c1
InChIKey: PITSAHNHWFOKRC-INIZCTEOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 3.46, HBA 5, HBD 3, PSA 113.18, QED 0.6
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC
InChIKey: WQRJZBDIIYXRSP-PKNBQFBNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.34, ALogP 3.99, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCCn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc(C(C)CC)cc3)s2)c(=O)n(C)c1=O
InChIKey: HNDSLBXCXOFMOU-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.61, ALogP 4.28, HBA 8, HBD 1, PSA 99.98, QED 0.5
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIKey: WQDZEPBKNCZFOJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.42, ALogP 4.47, HBA 5, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: AXMGDJIFGWCFOG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 4.46, HBA 4, HBD 0, PSA 57, QED 0.6
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NC(=O)c3ccccc3)nc2N1
InChIKey: WAFXEXACUNLMEV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.35, ALogP 2.46, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)O
InChIKey: LCZQWCSGKIRNIT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIKey: DHSRKHRNYPKJHO-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.58, ALogP 1.44, HBA 6, HBD 3, PSA 120.6, QED 0.45
Compound (SMILES): Cc1cc(C)c(NC(=O)Cc2ccc(-n3cccc3)cc2)c(C)c1
InChIKey: OOIADLVVGDBWKY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.42, ALogP 4.58, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2CCC3)cc1
InChIKey: CSWMBSMCEJRGTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 198.27, ALogP 2.87, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1-c1nc2ccccc2s1
InChIKey: QMMVPCUJMRNLKQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.47, ALogP 5.02, HBA 6, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1
InChIKey: DPLJFCKTAGADMO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.34, ALogP 3.46, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)CC2CCCO2)ccc1-n1cnnn1
InChIKey: INTFZRKXXPYGSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.58, ALogP 3.46, HBA 7, HBD 0, PSA 90.21, QED 0.52
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)C(C)(C)C)n1
InChIKey: GODGFUUWJVTOLR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.24, ALogP 0.58, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): CCn1c(CSc2nnc(-c3ccoc3C)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: LLOWTJTXNFUTQZ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 460.59, ALogP 3.3, HBA 9, HBD 0, PSA 99.05, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccccc2F)cc1
InChIKey: VWKUIWSZOVAJAY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.42, ALogP 3.33, HBA 5, HBD 0, PSA 85.45, QED 0.5
Compound (SMILES): CCOc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: YMEMDXKYKUGNDW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.38, ALogP 2.83, HBA 5, HBD 1, PSA 81.18, QED 0.78
Compound (SMILES): O=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1
InChIKey: SBMLWXRTSSBVHA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.32, ALogP 1.4, HBA 4, HBD 0, PSA 68.28, QED 0.78
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C12CCCC2
InChIKey: FPAFCSJYTBJZEP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.89, ALogP 3.85, HBA 6, HBD 2, PSA 102.7, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)COc2ccc(OC)cc2)CC1
InChIKey: PTUCZNASCXYOFI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.39, ALogP 1.8, HBA 6, HBD 1, PSA 89.46, QED 0.79
Compound (SMILES): Cl.Nc1ccc(/N=N\c2ccccc2)c(N)c1
InChIKey: MCTQNEBFZMBRSQ-YFKNTREVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.26, ALogP 3.27, HBA 4, HBD 2, PSA 76.76, QED 0.59
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)c1
InChIKey: UYMPTKIKEQDZNI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 4.23, HBA 5, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(C3=NN(C(=O)CCC(=O)O)C(c4cccs4)C3)c(-c3ccccc3)c2c1
InChIKey: JUESWOGYRKVZQF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.57, ALogP 5.52, HBA 6, HBD 2, PSA 103.09, QED 0.37
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NCCOC)nc(C)nc21
InChIKey: CTDDCOQCCOFKAQ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.52, ALogP 3.34, HBA 7, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): COc1ccc(C)c(Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: LGWVROJHLSSHKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: LTDAZLUZQYJTMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.79, ALogP 2.78, HBA 7, HBD 2, PSA 97.84, QED 0.75
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(Cl)c1
InChIKey: VGSSFHBJEBSLPS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 380.26, ALogP 3.9, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): COc1ccccc1C(OC(=O)c1cccs1)C(=O)NCc1ccco1
InChIKey: LXBLCJZINAPNGB-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.41, ALogP 3.56, HBA 6, HBD 1, PSA 77.77, QED 0.64
Compound (SMILES): COc1ccc(CNC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HBCYSXVOYAUADC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.33, ALogP 4.04, HBA 3, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): CC(C)c1ccc(N2C=Nc3ccc(C(C)C)cc3C2)cc1
InChIKey: HPYGVQVYBLTAJP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.43, ALogP 5.61, HBA 2, HBD 0, PSA 15.6, QED 0.72