lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)c1C
InChIKey: VXCVXWGKKBOOLA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.53, ALogP 2.79, HBA 7, HBD 2, PSA 112.49, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1
InChIKey: JZRACMMNONVYRT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.4, ALogP 4.1, HBA 6, HBD 1, PSA 82.18, QED 0.57
Compound (SMILES): Clc1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: BSUKFGAPVWFTEP-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 270.72, ALogP 3.04, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)c(C)nn2c(O)c1Cc1ccccc1
InChIKey: IVAQCHRSUUTGRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.85, ALogP 4.96, HBA 4, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccccc3)nc12
InChIKey: BOFYXBMYLMYWOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.45, ALogP 2.81, HBA 5, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CNCCN2CCOCC2)ccc1Cl.O=C(O)C(=O)O
InChIKey: BUSJJLKTKJRDJE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.92, ALogP 0.45, HBA 6, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)cc1
InChIKey: KIQZKNLFNRYTOV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.88, ALogP 3.82, HBA 4, HBD 1, PSA 66.06, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIKey: NMYDESCEGMOQEH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.45, ALogP 2.81, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCCCSc1cc(C)nc2ncnn12
InChIKey: DAXNKNKDYINJBG-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.32, ALogP 2.32, HBA 5, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCC4)ncnc32)c(C)c1
InChIKey: KMGAHUVRNWOHRL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.37, ALogP 3.03, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCc1ccc2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2
InChIKey: ITYGMUOLJUBSJY-XFXZXTDPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.35, ALogP 3.53, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc2ncnn12
InChIKey: ZFSKCJDFZQDJCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 0, PSA 56.22, QED 0.67
Compound (SMILES): CCCOc1c(Br)cc(C(N)=O)cc1OC
InChIKey: QNUQWHCYSPDVEY-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 288.14, ALogP 2.35, HBA 3, HBD 1, PSA 61.55, QED 0.9
Compound (SMILES): O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCCC2
InChIKey: GGUZEBCHMIFFJH-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 327.42, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.67
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1
InChIKey: MOEBRGWPSPJURT-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 414.49, ALogP 4.55, HBA 7, HBD 2, PSA 115.02, QED 0.47
Compound (SMILES): N#C/C(C(N)=O)=C1/SC=C(c2ccccc2)N1c1ccccc1
InChIKey: IBTXEYYJLWRZOL-SDXDJHTJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.39, ALogP 3.46, HBA 4, HBD 1, PSA 70.12, QED 0.69
Compound (SMILES): CC(C)C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: WXRNQJOSENPFSS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.89, ALogP 3.77, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: YVGSZVMMDPEYPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.62, ALogP 2.75, HBA 5, HBD 3, PSA 131.68, QED 0.41
Compound (SMILES): O=C(CC(c1ccccc1)c1ccco1)Nc1nccs1
InChIKey: UNRHYHDZOFISEK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.37, ALogP 3.9, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCCCCCCCC1=NCCc2c1[nH]c1ccccc21.Cl
InChIKey: JTFMJMKPDDAEHR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  13650 nM (pChEMBL 4.864999771118164)
Descriptors: MW 282.43, ALogP 5.26, HBA 1, HBD 1, PSA 28.15, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccccc1F
InChIKey: VQVBEIPHWDCEHY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.51, ALogP 4.39, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIKey: CBUIVCYBJOKTCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.38, ALogP 2.71, HBA 8, HBD 1, PSA 125.93, QED 0.65
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: ZJCMVJBTWYPUSV-JLHYYAGUSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.46, ALogP 4.11, HBA 3, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2
InChIKey: HTTUDTPGCNQEIZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.65, ALogP 5.79, HBA 7, HBD 0, PSA 59.92, QED 0.44
Compound (SMILES): CCC(=O)Nc1nnc(C(C)(C)C)s1
InChIKey: FBAWRGHPYXEGQV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 213.31, ALogP 2.18, HBA 4, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): COc1cc(OC)c(-c2nn3c(-c4ccco4)nnc3s2)cc1OC
InChIKey: YLUIPBQZNPSLHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.38, ALogP 3.14, HBA 9, HBD 0, PSA 83.91, QED 0.54
Compound (SMILES): CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC)C(C)C
InChIKey: BOTFCAFNFDHTJM-NRFANRHFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.58, ALogP 2.74, HBA 6, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): CC(=O)c1sc2nc(CSc3nncn3C)nc(O)c2c1C
InChIKey: PXNTXOXUBMMNNJ-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 335.41, ALogP 2.33, HBA 9, HBD 1, PSA 93.79, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1
InChIKey: XPXSZFCAKFNYGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 440.91, ALogP 2.87, HBA 6, HBD 2, PSA 113.01, QED 0.61
Compound (SMILES): CN(NC(=O)c1ccccc1F)c1nc(C(F)(F)F)nc2ccccc12
InChIKey: LTSPIZFHEVXVHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.3, ALogP 3.57, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C1CCCCC1
InChIKey: ZEZFNHJAXJEXGX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 4.95, HBA 4, HBD 0, PSA 56.51, QED 0.38
Compound (SMILES): NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIKey: GKUSMAZLFFQUOB-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 296.28, ALogP 2.14, HBA 5, HBD 1, PSA 95.42, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccco2)cc1
InChIKey: DBHZHGWRZATFOV-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 408.48, ALogP 1.99, HBA 6, HBD 2, PSA 106.87, QED 0.66
Compound (SMILES): CCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIKey: ITADYLNLPMLBPQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6009 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.32, ALogP 2.11, HBA 7, HBD 0, PSA 86.21, QED 0.64
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NCCc3ccccc3Cl)n2)cc1
InChIKey: CAYKILPGCCBFEL-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 369.85, ALogP 3.99, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): O=C(CC(=O)c1cc(Cl)ccc1O)c1ccccc1
InChIKey: VOVLKGWYQQCQHB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.7, ALogP 3.5, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(-c2ccc3nnc(C)n3n2)cc1
InChIKey: QHHAAZFESGTEQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 3.15, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): C=CCn1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nnc1C1CCCCC1
InChIKey: VLHDFUVIZJZCST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.61, ALogP 3.59, HBA 9, HBD 0, PSA 120.46, QED 0.31
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1c(O)ccc2cc(Br)ccc12
InChIKey: NZCAELJCGDLEBT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 470.37, ALogP 4.73, HBA 4, HBD 3, PSA 81.67, QED 0.47
Compound (SMILES): CC(=O)CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIKey: BTUHQEOLTFELNK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.28, ALogP 2.91, HBA 6, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccc(C)o1
InChIKey: HAAZOGUWHRJEQU-SAPNQHFASA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.38, ALogP 3.79, HBA 6, HBD 1, PSA 81.26, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)CNC(=O)c2ccco2)cc1
InChIKey: AAJIXYYFUWHLKI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.3, ALogP 2.05, HBA 4, HBD 2, PSA 80.57, QED 0.85
Compound (SMILES): CC(SCc1cn2cc(Cl)ccc2n1)C(=O)O
InChIKey: WQVGIRBMIYUPEZ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.74, ALogP 2.69, HBA 4, HBD 1, PSA 54.6, QED 0.93
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2cc(=O)n3ccsc3n2)cc1
InChIKey: NNAUVFWBGSBEQC-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.42, ALogP 2.13, HBA 6, HBD 1, PSA 66.71, QED 0.77
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)n1cnc2ccccc21
InChIKey: RYDVBDXLEBPFRV-ZHACJKMWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.34, ALogP 2.89, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: NHAUQESLCOSREJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.81, ALogP 2.54, HBA 5, HBD 2, PSA 115.28, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HVXPCGOHBRRLOW-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 368.43, ALogP 2.95, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C
InChIKey: HUVWOQWEPGUBPF-CMDGGOBGSA-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 371.43, ALogP 3.2, HBA 6, HBD 0, PSA 66.76, QED 0.38
Compound (SMILES): C=CSc1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: IIQGITRLJDNGTC-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 306.8, ALogP 3.38, HBA 6, HBD 0, PSA 55.61, QED 0.48
Compound (SMILES): CCN(CC)C(=O)C1CCN(CC2CC=CCC2)CC1
InChIKey: DUOZLOOJPMIWGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.44, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc21
InChIKey: AVEDXUCTNRSAQE-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 341.48, ALogP 4.69, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(O)c(O)c1
InChIKey: NCXJRBIQAMKPFI-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 333.32, ALogP 1.13, HBA 6, HBD 2, PSA 111.98, QED 0.64
Compound (SMILES): COCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C
InChIKey: UHDBNGRLQAVRRV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 441.51, ALogP 2.96, HBA 8, HBD 1, PSA 102.49, QED 0.42
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: RMFQIIXCTLNZRC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COCCN(Cc1cc2cccc(C)c2nc1O)C(=O)c1ccccc1
InChIKey: WMXPNSOZLYKVJM-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 350.42, ALogP 3.54, HBA 4, HBD 1, PSA 62.66, QED 0.74
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: ARBKUGWQVXWQGR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 3.9, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)c(C)c1
InChIKey: IGTXZRMSBPNOAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.52, ALogP 3.6, HBA 8, HBD 2, PSA 105.82, QED 0.44
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1
InChIKey: FBZCJGMFDNCPAE-MDZDMXLPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.27, ALogP 5.84, HBA 4, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4nc(C)cs4)ccc1c23
InChIKey: CAKGBYDIMPLDQM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.46, ALogP 3.39, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)Cn2c(C)cc(=O)c3cccc(OC)c32)cc1
InChIKey: FLKBKEQSHQKLPR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 2.97, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Nc2ccccc2)cc1
InChIKey: VPLPKIVQGJVXDR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.24, ALogP 3.71, HBA 4, HBD 1, PSA 79.89, QED 0.5
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1.O=C(O)C(=O)O
InChIKey: UBOMOAICPHIFQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.35, ALogP 3.43, HBA 5, HBD 1, PSA 48.31, QED 0.8
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)n2Cc1ccccc1
InChIKey: BFAGKAYIRHYAIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.92, ALogP 4.07, HBA 9, HBD 1, PSA 138.19, QED 0.24
Compound (SMILES): Cc1cc(N2CCCC2)nc2c(C)cccc12
InChIKey: JFXGOELTARHIOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.32, ALogP 3.45, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): C/C=C/c1ccc(OCCCCN2CCC(C)CC2)c(OC)c1
InChIKey: XNBNJFWYXXSJGT-QPJJXVBHSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.47, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): CCC1Sc2ccccc2N(CC(=O)NCCC(C)C)C1=O
InChIKey: MKUMLLNTRCNHAZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.46, ALogP 3.07, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CCl)c2C)no1
InChIKey: AQWWIOJBPOBUDQ-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 252.7, ALogP 2.81, HBA 4, HBD 0, PSA 48.03, QED 0.62
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c1
InChIKey: AGMLPBPACSPWIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.78, ALogP 4.47, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): S=C(Nc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: KADBDPLNZVMZIZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.38, ALogP 4.4, HBA 2, HBD 2, PSA 27.3, QED 0.74
Compound (SMILES): CC(=O)SC1CC(=O)N(c2c(C)cccc2C)C1=O
InChIKey: OJPWCWXRSBYOJM-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 277.35, ALogP 2.22, HBA 4, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl
InChIKey: ZDNOADZFKLEWJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.75, ALogP 3.8, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
InChIKey: LSALDRWPGGIHGB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.63, ALogP 5.2, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CSc1ncccc1C(=O)OCn1nnc2ccccc2c1=O
InChIKey: HHTOXEZKJCWLAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.35, ALogP 1.72, HBA 8, HBD 0, PSA 86.97, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)O)cc1N=C(S)NCCc1ccccc1
InChIKey: QOQKZUIZHLPUGZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.41, ALogP 3.44, HBA 2, HBD 3, PSA 61.69, QED 0.45
Compound (SMILES): CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)c(C)c1
InChIKey: PGSANBVWCYJPSJ-YVLHZVERSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.23, ALogP 4.47, HBA 4, HBD 0, PSA 75.81, QED 0.43
Compound (SMILES): CN(C)CCCNCC(=O)NN(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: RHPSDWPVQHPANV-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.44, ALogP 2.4, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1
InChIKey: QSCBOCKJRCDPMH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.39, ALogP 3.46, HBA 6, HBD 1, PSA 92.87, QED 0.65
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3[nH]c4ccc(OC)cc4c3C)CC2CCO)cc1
InChIKey: CRQIKGNLEOGTIN-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.58, ALogP 3.95, HBA 5, HBD 2, PSA 60.96, QED 0.53
Compound (SMILES): CN(CCc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIKey: QIGLMVKSHACNLK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 2.67, HBA 4, HBD 0, PSA 59.27, QED 0.61
Compound (SMILES): O=C(NNC1=NCCCCC1)Nc1cccc(Cl)c1
InChIKey: GQHCNTADKUIZFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.76, ALogP 2.94, HBA 3, HBD 3, PSA 65.52, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C
InChIKey: OCDCZINIWUEMFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.39, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: XKDWCIAYNFADMB-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 387.39, ALogP 1.31, HBA 6, HBD 3, PSA 140.73, QED 0.58
Compound (SMILES): Cc1nccn1Cc1ccc(Cl)nc1
InChIKey: RHQJHHQYHBXODM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 207.66, ALogP 2.29, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1
InChIKey: OXEKYJDAEOXJQR-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 378.39, ALogP 1.25, HBA 8, HBD 1, PSA 107.84, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)-c1nc3ccccc3n1C2=O
InChIKey: VKTUBCRJUGVAEU-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 264.24, ALogP 2.4, HBA 4, HBD 1, PSA 72.19, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(C)cc2)sc2c1CCC2
InChIKey: BDNIWCOOYXTKON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.5, ALogP 4.75, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)o2)c1
InChIKey: FUGATMLBQOERIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.52, ALogP 2.8, HBA 8, HBD 1, PSA 123.86, QED 0.58
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1
InChIKey: MRMCBRMOIYBKEA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 496.59, ALogP 2.66, HBA 8, HBD 1, PSA 106.67, QED 0.38
Compound (SMILES): O=C(Nc1cnccc1C(F)(F)F)NC1CCCCC1
InChIKey: OHDRGEMIPORPIW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.29, ALogP 3.55, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1ccc2c(CC(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)coc2c1
InChIKey: SFGGRQLOVBGCSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.25, ALogP 4.56, HBA 5, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1
InChIKey: HYQUOVSOMUYSEM-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 384.85, ALogP 4.25, HBA 7, HBD 1, PSA 69.04, QED 0.57