lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1nnnc1SCC(=O)c1ccc(C)c(C)c1
InChIKey: POHGGNWIUNXHIJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.42, ALogP 3.07, HBA 6, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc1ccccc1
InChIKey: ZRLYQEPJZMJGRU-STWLZBDKSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 449.46, ALogP 3.06, HBA 7, HBD 0, PSA 99.21, QED 0.51
Compound (SMILES): O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: SQBVTFFFGOTIJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.52, ALogP 1.39, HBA 7, HBD 1, PSA 101.49, QED 0.8
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(NCc4nc5ccccc5n4C)cc3)CC2)cc1
InChIKey: CTOZSVYWKWJEJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.55, ALogP 4.82, HBA 5, HBD 1, PSA 36.33, QED 0.51
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1
InChIKey: DARHKCQABZXBHV-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 464.55, ALogP 4.55, HBA 8, HBD 1, PSA 91.41, QED 0.34
Compound (SMILES): N=C(NC(=O)c1ccccc1F)Nc1nc2ccccc2o1
InChIKey: RZRHYMXESBJNNX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.28, ALogP 2.74, HBA 4, HBD 3, PSA 91.01, QED 0.5
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: BIBLNZCVSLZZJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.97, ALogP 5.45, HBA 4, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: RJNLVVKANFGPEU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.46, ALogP 4.15, HBA 5, HBD 2, PSA 70.25, QED 0.59
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: ZCCPUYXYPQVEEF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.37, ALogP 2.44, HBA 8, HBD 0, PSA 85.22, QED 0.58
Compound (SMILES): CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F
InChIKey: WZNDXVXFTQSMTA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.39, ALogP 4.3, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)CC(C)CC2
InChIKey: BVMTXCBOKLIHDI-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 322.36, ALogP 3.42, HBA 4, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccccc2F)cc1
InChIKey: NAIGSDXTECXYOS-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 415.49, ALogP 2.83, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1
InChIKey: GQMYZFHAYNKEER-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 481.51, ALogP 4.65, HBA 8, HBD 0, PSA 107.03, QED 0.36
Compound (SMILES): CC1=NN(c2ccc(C(F)(F)F)cn2)C(=O)C1
InChIKey: QFZNPPLSJURITG-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 243.19, ALogP 2.21, HBA 3, HBD 0, PSA 45.56, QED 0.76
Compound (SMILES): Fc1ccc(N2CCN(c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n3)CC2)cc1
InChIKey: MVFAZLWCBJPGAR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4130 nM (pChEMBL 5.383999824523926)
Descriptors: MW 444.35, ALogP 5.13, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O.N
InChIKey: FAKAXIALGWLNKW-UGAWPWHASA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 540.23, ALogP 5.32, HBA 4, HBD 2, PSA 91.67, QED 0.51
Compound (SMILES): COC(=O)c1cccc(-n2nnnc2S)c1
InChIKey: BEXIVSUZVLUCJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.26, ALogP 0.74, HBA 7, HBD 1, PSA 69.9, QED 0.61
Compound (SMILES): Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Nc2ccc(F)cc2)c1
InChIKey: HUBCTTCWOVWEQQ-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 = 3945 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.45, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: FOPDVSATCFBKCH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.33, ALogP 4.07, HBA 5, HBD 3, PSA 99.35, QED 0.51
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C
InChIKey: YNNURTVKPVJVEI-GSLJADNHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.38, ALogP 3.74, HBA 5, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): COCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIKey: HIVALFUGFKQWBI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.54, ALogP 3.51, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c1
InChIKey: FLPLXXQPXDQMFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 4.11, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): O=C(OCc1nc(-c2ccccc2)oc1COC(=O)c1ccco1)c1ccco1
InChIKey: OFGIAMSGQHGDRZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 4.24, HBA 8, HBD 0, PSA 104.91, QED 0.43
Compound (SMILES): O=C1CCCC(O)=C1Sc1ccccc1C(=O)O
InChIKey: HZZJQUMHRAFLPW-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 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 264.3, ALogP 3, HBA 4, HBD 2, PSA 74.6, QED 0.88
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cc(Cl)ccc2Cl)o1
InChIKey: NUQOITGZPVRJIN-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 420.25, ALogP 4.82, HBA 5, HBD 1, PSA 69.93, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(N2CCCCC2)cc1
InChIKey: JDGHSWNNJIQRJF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 3.18, HBA 5, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1nc[nH]n1
InChIKey: PBSCDQGNHBJXQQ-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 307.74, ALogP 1.55, HBA 5, HBD 2, PSA 83.14, QED 0.9
Compound (SMILES): O=CC1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1
InChIKey: OQZDLJMXSLAJPF-SDNWHVSQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.79, ALogP 3.3, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1S(=O)(=O)N(C)C
InChIKey: OBNHCTYGPSVJOZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.42, ALogP 3.24, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HWNCNYMVSQNVOB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.56, ALogP 3.73, HBA 6, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): O=C(O)CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: LQYBBCQUTUGQDR-PKNBQFBNSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.29, ALogP 1.23, HBA 5, HBD 3, PSA 121.78, QED 0.66
Compound (SMILES): CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1
InChIKey: KWXSHFONCBQGCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.38, ALogP 3.2, HBA 6, HBD 0, PSA 65.95, QED 0.6
Compound (SMILES): O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: ONKBIBLRYGXZGT-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 350.4, ALogP 3.9, HBA 7, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CCCCN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: RDOOISBDYPOMMW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 4.4, HBA 4, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1
InChIKey: RNABOYGBCYHTDS-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 330.3, ALogP 0.99, HBA 10, HBD 1, PSA 131.18, QED 0.66
Compound (SMILES): Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1
InChIKey: JVJGPIGDAIVFIC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.36, ALogP 2.11, HBA 8, HBD 1, PSA 118.39, QED 0.31
Compound (SMILES): CCCCOc1ccc(C(=O)NNC(=S)NC(=O)CC)cc1
InChIKey: DXGXFRGCTWHYTE-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.42, ALogP 1.91, HBA 4, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: SPSRQSSNGCUSJW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.54, ALogP 3.91, HBA 7, HBD 0, PSA 96.18, QED 0.6
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1
InChIKey: YWWGBBDDLWADDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.24, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: SKCHVQGQMSDADA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.54, ALogP 4.38, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC(C)C
InChIKey: ATVQNNXUJQWBNA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.37, ALogP 3.31, HBA 6, HBD 0, PSA 62.46, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccc3)cs2)nc1
InChIKey: QIQMGBPCRJGQLU-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 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(COC(=O)COc1ccc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: AWWIDTXASCIBPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.45, ALogP 3.96, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Cl.Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccccc12
InChIKey: HAEUKYJSFFVDNM-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 323.36, ALogP 1.77, HBA 6, HBD 1, PSA 88.49, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: XJYZIRYULSLJTH-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 19485 nM (pChEMBL 4.710000038146973)
Descriptors: MW 379.42, ALogP 1.19, HBA 6, HBD 3, PSA 119.75, QED 0.69
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1
InChIKey: LAUNGOBYHDZBIA-ZSOIEALJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 398.37, ALogP 1.66, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): CCCCCCOc1ccc(CN2CCN(CCO)CC2)cc1
InChIKey: ISIDNHHICJZYFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.48, ALogP 2.76, HBA 4, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1
InChIKey: WYYXBFAZCDHMPY-ILVMPNSOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.5, ALogP 6.77, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)CCSc2ccc3ccccc3n2)c1
InChIKey: YBRVASRWDNJOIV-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3968 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.43, ALogP 4.36, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: LIYTVFAOBHTWGS-HAHDFKILSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 539.7, ALogP 4.72, HBA 8, HBD 0, PSA 81.5, QED 0.32
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DZNNYKSTICIHAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.36, ALogP 1.42, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: OQSMVSCQQSPDFN-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 528.61, ALogP 7.75, HBA 2, HBD 0, PSA 34.14, QED 0.12
Compound (SMILES): C=CCN1C=Nc2cccc3cccc1c23
InChIKey: NHMWNTMJLVNEEJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 208.26, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIKey: SKUUMMJRWPAOEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.88, ALogP 2.53, HBA 5, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1
InChIKey: BXZOMEVXBOXWEF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.31, ALogP 2.69, HBA 4, HBD 3, PSA 91.57, QED 0.73
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: YXUGALMTAJORPL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.46, ALogP 3.45, HBA 7, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): Cc1ccc(C(O)(COC(=O)C(C)C)COC(=O)C(C)C)c(O)c1
InChIKey: OQYPKKAXTUWISE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.4, ALogP 2.29, HBA 6, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c1
InChIKey: DTTKLEJBWVJOTA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.39, ALogP 2.99, HBA 6, HBD 3, PSA 109.87, QED 0.47
Compound (SMILES): Cc1occc1C(=O)NCCCCc1ccccc1
InChIKey: QGFHEPNKRAXCFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.33, ALogP 3.34, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1
InChIKey: MSNAUFZPBYSLBE-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  8110 nM (pChEMBL 5.091000080108643)
Descriptors: MW 348.41, ALogP 2.73, HBA 4, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccco1
InChIKey: IZTXQKTYAILAOU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.3, ALogP 3.13, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc21
InChIKey: KLTATNKTOZHECN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 353.45, ALogP 3.99, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1
InChIKey: FESAOTZXOLSDPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.44, ALogP 3.74, HBA 5, HBD 0, PSA 59.5, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1
InChIKey: DESBBVIYLAYEIW-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 343.43, ALogP 4.59, HBA 3, HBD 1, PSA 57.82, QED 0.75
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1Oc1ncccc1[N+](=O)[O-]
InChIKey: QBOTWFVWVPZZJH-PTNGSMBKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.39, ALogP 4.73, HBA 7, HBD 1, PSA 126.96, QED 0.27
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: FLYVUEHAHIYDKI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 406.87, ALogP 5.4, HBA 4, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): Sc1nnc(Cc2cccs2)n1-c1ccccc1
InChIKey: SKHIDXWELBGNBE-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.39, ALogP 3.21, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccs1
InChIKey: QFQGWRWEAGNSDM-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 14820 nM (pChEMBL 4.829999923706055)
Descriptors: MW 277.35, ALogP 1.89, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2
InChIKey: ORMALYYJVLKJLR-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 422.53, ALogP 2.82, HBA 6, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: LNVMHRPLXAMIML-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.34, ALogP 2.5, HBA 3, HBD 1, PSA 69.55, QED 0.78
Compound (SMILES): CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC
InChIKey: LXNUZWHEMOKYNJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.95, ALogP 2.94, HBA 8, HBD 2, PSA 107.95, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: SMGGCGRBKDJWAW-WBVHZDCISA-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 428.53, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.56
Compound (SMILES): C=CCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: AMDCSXGQMORJKP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69449 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 291.44, ALogP 3.61, HBA 5, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): CCCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+](=O)[O-]
InChIKey: AYPWDUGRNFDGTN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.42, ALogP 2.77, HBA 11, HBD 1, PSA 138.21, QED 0.24
Compound (SMILES): CCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(C(=O)O)ccc21
InChIKey: FYOUCXBBNNEXCL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 394.46, ALogP 3.24, HBA 8, HBD 1, PSA 98.72, QED 0.5
Compound (SMILES): Cl.c1ccc(CN2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1
InChIKey: URASQJJESLYAKM-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.5, ALogP 4.16, HBA 6, HBD 1, PSA 57.43, QED 0.53
Compound (SMILES): CC1CN(c2oc(-c3ccco3)nc2C#N)CC(C)O1
InChIKey: ABXBFSUJQIDIAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.29, ALogP 2.42, HBA 6, HBD 0, PSA 75.43, QED 0.84
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCC(C)CC2)c2ccccc21
InChIKey: HUDVXQODLKENGT-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 344.48, ALogP 3.37, HBA 4, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1
InChIKey: UUVNYPCBBXOXBP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.87, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): CCOc1c(Br)cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC
InChIKey: CIBOQVHPGPTWGU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.39, ALogP 4.14, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl
InChIKey: FMPVOFBTCAKTNT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 3.72, HBA 6, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cn1
InChIKey: KGPYBXICJRCAHH-QPEQYQDCSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 354.39, ALogP 2.17, HBA 6, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): COC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C
InChIKey: GLSVKWAKZYLJCD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.49, ALogP 5.18, HBA 6, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2[nH]1
InChIKey: ROIVZOVMHCMGNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.53, ALogP 3.58, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)cc1OC
InChIKey: MWIOKERQVQVSNR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 477.97, ALogP 4.28, HBA 7, HBD 0, PSA 94.76, QED 0.52
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O
InChIKey: DBTNOTBPLOVCFG-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 424.53, ALogP 2.5, HBA 6, HBD 1, PSA 70.57, QED 0.65
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)nc3)[nH]c2cc1C
InChIKey: KGDXCOAJMPDXEH-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 521.67, ALogP 4.76, HBA 6, HBD 2, PSA 108.05, QED 0.34
Compound (SMILES): CCCC(=O)Nc1ccc(Br)c(Cl)c1
InChIKey: HTWUGKZRNZHTOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.56, ALogP 3.84, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1)Cc1ccccc1F)NCc1ccc(Cl)cc1
InChIKey: MLNGECYUAVZHCM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.99, ALogP 5.08, HBA 2, HBD 2, PSA 44.7, QED 0.28
Compound (SMILES): CCc1cc(S)n2c(nc3ccccc32)c1C#N
InChIKey: FERMFVPFPADLNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.33, ALogP 3.21, HBA 4, HBD 1, PSA 41.09, QED 0.68
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: QZWDRTSCVPJOMM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.41, HBA 4, HBD 0, PSA 59.38, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC(=S)NC(C)C)cc(OC)c1OC
InChIKey: REXGIUMRDAEUMQ-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 312.39, ALogP 1.73, HBA 5, HBD 2, PSA 68.82, QED 0.81
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)cc(C)n1
InChIKey: UEFQIMSEEJCIOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.38, ALogP 2.74, HBA 7, HBD 1, PSA 107.25, QED 0.37