lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2cccc3ccccc23)NC(S)=N1
InChIKey: CKYAOVHGGIPVSJ-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 367.47, ALogP 2.9, HBA 4, HBD 2, PSA 53.93, QED 0.8
Compound (SMILES): CCCn1c(C(O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: AMKXEOBKCZJISJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 3.55, HBA 5, HBD 1, PSA 56.51, QED 0.75
Compound (SMILES): Cc1nc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cs1
InChIKey: OXTHLNRFVHLMQI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.46, ALogP 3.72, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Cc1ccccc1CN1CCSc2sccc2C1=O
InChIKey: RGVLMVWXXSUQOV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.43, ALogP 3.8, HBA 3, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1ccccc1
InChIKey: RYEGAFBEIASFNC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 269.32, ALogP 3.8, HBA 4, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): COC(=O)/C(C#N)=C\c1c(OC)[nH]c2ccccc12
InChIKey: OBORSXCIVANASK-CLFYSBASSA-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 256.26, ALogP 2.26, HBA 4, HBD 1, PSA 75.11, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cccs3)C(C)C2)c(F)c1
InChIKey: LVVIAOYULRZLDP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.44, HBA 4, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1ccc(NC(=S)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1
InChIKey: ALLZJSJBJOSAEM-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 350.49, ALogP 4.45, HBA 2, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccs1
InChIKey: LSWNROCMPUNETI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.43, ALogP 3.75, HBA 7, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): CC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIKey: FSSMGQFWIWWKOG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.26, ALogP 1.43, HBA 4, HBD 2, PSA 84.27, QED 0.46
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccncc1.O=C(O)C(=O)O
InChIKey: ZDMBQQRDLSKUGI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.94, ALogP 4.24, HBA 6, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc(O)nc2)C(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: XSBKTCYOTIIKMM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.48, ALogP 4.03, HBA 5, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): CC1=CC(C)(C)[N+](C)=CN1c1ccccc1.[I-]
InChIKey: KYZOPTBMFOXJBD-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 215.32, ALogP 2.86, HBA 1, HBD 0, PSA 6.25, QED 0.65
Compound (SMILES): Fc1ccc(NCc2cccnc2)cc1
InChIKey: ACUPPIKXBQWISN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.23, ALogP 2.83, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): Cc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1O
InChIKey: QIECSYCJUIWZPU-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 360.42, ALogP 3.74, HBA 5, HBD 4, PSA 94.06, QED 0.43
Compound (SMILES): O=C(O)Cc1cc(C(=O)Nc2ccc(Br)cc2)sc1-c1ccccc1
InChIKey: NBPVGVWLWPIQKT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 416.3, ALogP 5.06, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): CC(NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1
InChIKey: VLOAMKXOHBTEKY-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 366.49, ALogP 2.91, HBA 5, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)s1
InChIKey: ACCPBDSGHDRJJU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 392.51, ALogP 4.73, HBA 6, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): Cc1ccsc1C(=O)/C=C/N(C)C
InChIKey: KFPADGKZEMJAKN-GQCTYLIASA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 195.29, ALogP 2.31, HBA 3, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): O=C(NNC(=O)c1cc(O)c(O)c(O)c1)NC1CCCCC1
InChIKey: QIPJVNLGKKDHOX-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 309.32, ALogP 1.08, HBA 5, HBD 6, PSA 130.92, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)C4CC=CCC4C3=O)ccc2N2CCCCC2)cc1
InChIKey: DDYQRCVQZBIQJJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.55, ALogP 4.69, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): CN(O)/C=C1\C(=O)Nc2ccccc21
InChIKey: MQNYXAPIFQSYNB-VURMDHGXSA-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 190.2, ALogP 1.3, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1
InChIKey: KYSBEUHMSXJVMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.45, ALogP 4.91, HBA 6, HBD 0, PSA 57.26, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4c[nH]nc4-c4ccccc4)S3)CC2)c1
InChIKey: NIODHFWLUWHXCB-RCCKNPSSSA-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 429.55, ALogP 4.18, HBA 5, HBD 1, PSA 64.59, QED 0.63
Compound (SMILES): CCN1CCCC1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: FHIVTPKLSIKCHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.41, ALogP 2.51, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: SPKPMRLOURXZMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 3.82, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1Cl
InChIKey: AHJBPPNJPAJRNX-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 426.81, ALogP 4.71, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIKey: CCKFUZIXXGQHCJ-UXBLZVDNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.67, ALogP 2.66, HBA 4, HBD 0, PSA 47.89, QED 0.6
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1
InChIKey: PAYLZSPKYZBHQL-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 438.52, ALogP 4.15, HBA 6, HBD 1, PSA 83.22, QED 0.4
Compound (SMILES): COc1ccc(CN(C)CC(O)COC(c2ccccc2)c2ccccc2)c(OC)c1OC
InChIKey: PHDGPLDNPCUCGA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.56, ALogP 4.31, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): CCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIKey: MQWMBWVDNCWEFV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 4.07, HBA 4, HBD 2, PSA 50.08, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1
InChIKey: PIIWTJPLKQMKHD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.43, ALogP 3.25, HBA 7, HBD 1, PSA 107.73, QED 0.63
Compound (SMILES): Cc1c(N=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c(=O)n(-c2ccccc2)n1C
InChIKey: OGJGQQZGZDSKDO-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 469.95, ALogP 3.39, HBA 7, HBD 2, PSA 97.49, QED 0.6
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: HBYFLUJEVATBGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.43, ALogP 1, HBA 7, HBD 0, PSA 84.86, QED 0.78
Compound (SMILES): COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-]
InChIKey: NAHYGBXZUIXPEZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.82, ALogP 2.48, HBA 7, HBD 2, PSA 136.87, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIKey: AURYUHWOUYTUNF-LFIBNONCSA-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 380.4, ALogP 3.18, HBA 6, HBD 1, PSA 97.65, QED 0.43
Compound (SMILES): COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1
InChIKey: UTLSVICKBWQXGU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.36, ALogP 2.4, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): Cn1cc(SCC(=O)NCC2CCCO2)c2ccccc21
InChIKey: ZUHHRNRDHULMRS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.42, ALogP 2.57, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): Cc1ccc(N(CCC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FQCQJJPXXXJTSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 388.53, ALogP 3.8, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCN2CC(C)OC(C)C2)c1
InChIKey: ZZYBUZMZIBEEOQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 290.41, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2c(cc1Cl)OCCCO2
InChIKey: AVXQKYDCZXORCA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.77, ALogP 3.68, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccccc1Nc1nc2ccc(C)cc2cc1C#N
InChIKey: ABSLGDYKEIWQEI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): CC(C)OCCCNC(=O)Nc1cccc2ccccc12
InChIKey: LHUSGEIMVDJCCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.38, ALogP 3.78, HBA 2, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): O=C(CSc1nc2cc(Cl)c[nH]c-2n1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: KLNNTRIZQCUQOR-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 450.97, ALogP 2.87, HBA 6, HBD 1, PSA 96.02, QED 0.58
Compound (SMILES): CCCCCCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: YLJBZPRHIBBMDO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.43, ALogP 3.93, HBA 5, HBD 2, PSA 84.22, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: PIQJBOAXNMACJP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.35, ALogP 1.29, HBA 4, HBD 0, PSA 66.92, QED 0.84
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1
InChIKey: PNPCILXOXHPNBW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.25, ALogP 5, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc3ccccn23)c(C)c1
InChIKey: XJYUZJBGRSNVKZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.38, ALogP 3.32, HBA 5, HBD 0, PSA 47.26, QED 0.55
Compound (SMILES): O=C(c1ccc(C[S+]([O-])Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2F)CC1
InChIKey: XCIRCTJMUCXICH-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 460.96, ALogP 4.48, HBA 4, HBD 0, PSA 59.75, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Br)cc1Cl
InChIKey: KKYYZIMSKZSFNN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.65, ALogP 5.32, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: MIWLJTBKXIAJJE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.6, ALogP 2.58, HBA 7, HBD 2, PSA 97.19, QED 0.48
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nnc(C(C)C)s1
InChIKey: TWDZHPAWSHRERC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.38, ALogP 3.31, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCN(CC(=O)NC)S(=O)(=O)c1ccc(C)cc1
InChIKey: QAYWVUQHXQDDNS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.35, ALogP 0.75, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CNC(=S)N1N=C(c2cccs2)CC1c1ccc(OC)cc1
InChIKey: KAIGXYMAGIGGEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.47, ALogP 3.41, HBA 4, HBD 1, PSA 36.86, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIKey: AWEUYWZIWACKRK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 406.49, ALogP 2.35, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccccc1F
InChIKey: YUQMVQPOJVEQRB-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 476.57, ALogP 2.88, HBA 5, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)N1CCCc2ccccc21
InChIKey: NDSCASPUZDGXFQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 507.34, ALogP 5.83, HBA 5, HBD 0, PSA 50.5, QED 0.34
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: KSUYCMOWKVPHAB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 537.62, ALogP 4.35, HBA 6, HBD 2, PSA 121.81, QED 0.24
Compound (SMILES): COc1coc(C(O)C[N+](=O)[O-])cc1=O
InChIKey: OJBOSPIPTADOOZ-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 215.16, ALogP -0.04, HBA 6, HBD 1, PSA 102.81, QED 0.56
Compound (SMILES): O=C(COC(=O)c1ccco1)NCc1ccccc1Cl
InChIKey: KLGQIERFJQNKEV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 293.71, ALogP 2.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1C
InChIKey: UNVZFPAVCQIWCI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.39, ALogP 3.33, HBA 4, HBD 3, PSA 84.91, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)Nc1cccc(Br)c1
InChIKey: LVDMWEJDIVEFPL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.21, ALogP 2.75, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): Cc1cc2n(c(=O)c1C#N)CCCN2c1ccccc1
InChIKey: LESQMKQWQMZHFV-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 265.32, ALogP 2.57, HBA 4, HBD 0, PSA 49.03, QED 0.8
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccco3)n2C)c1
InChIKey: JXRGPKNQDNZTNX-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 301.37, ALogP 3.38, HBA 6, HBD 0, PSA 53.08, QED 0.68
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
InChIKey: TXDQVPDOLPKDCW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.47, ALogP 3.06, HBA 5, HBD 2, PSA 111.42, QED 0.83
Compound (SMILES): Cc1cc2nc(N)sc2cc1C
InChIKey: IODWHFFPQHUDAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 178.26, ALogP 2.5, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC1CCCCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1
InChIKey: MCVQNPSFXFLYLG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.51, ALogP 2.5, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): O=C(c1cccs1)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: RBZNUIOHHPQCFD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.86, ALogP 5.64, HBA 3, HBD 0, PSA 22, QED 0.44
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1
InChIKey: RHRRAQPHABLKHD-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 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.5, ALogP 3.99, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cs1
InChIKey: KJGWYJRGURZNPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 1.63, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: UNVKYJSNMVDZJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.41, ALogP 5.08, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIKey: QBVXKDJEZKEASM-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.9, ALogP 11.25, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): CCC1C(=O)N=C(SCC(=O)Nc2nc3ccccc3s2)NC1=O
InChIKey: JPNGUJNPFXFWDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.44, ALogP 2.01, HBA 6, HBD 2, PSA 100.52, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: SMHKQXIBPKFVAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.31, ALogP 4.01, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCSc3sccc3C2=O)cc1
InChIKey: PISXJFXSRUITFV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 289.43, ALogP 3.8, HBA 3, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1cc(C(F)(F)Cl)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1
InChIKey: LDJDTDBFKRZIAE-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 365.69, ALogP 3.75, HBA 5, HBD 0, PSA 48.01, QED 0.51
Compound (SMILES): CC(C)OCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIKey: ABPQIOCTWUZCMC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.38, ALogP 2.07, HBA 6, HBD 1, PSA 86.36, QED 0.52
Compound (SMILES): Cc1cc(N2CCCN(C)CC2)nc2cc(Cl)ccc12
InChIKey: HYKNYFJFLPXZRE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.81, ALogP 3.34, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cc1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1F
InChIKey: WJKSAAMASVSOCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.19, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Nc2ccc(F)cc2)n1
InChIKey: YNQFUQYAIBVKIB-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 323.35, ALogP 3.03, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ccc(CCNCC(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: PGMQHHLJOJYKFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.39, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1
InChIKey: QSHVIARCYFTFBY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.47, ALogP 4.1, HBA 4, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1
InChIKey: SSSJOTONIZYOOD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.58, ALogP 2.86, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1
InChIKey: FDEDAMPIZZBCAQ-GHXNOFRVSA-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 336.23, ALogP 2.95, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CCN1CCN(C(=O)Cn2ncc3ccsc3c2=O)CC1
InChIKey: JTQQHTPMBFPCGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.39, ALogP 0.62, HBA 6, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)NC3CCCCC3)nnc2n1
InChIKey: QAISRLNVLFSXRD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.43, ALogP 2.28, HBA 6, HBD 1, PSA 72.18, QED 0.88
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)n1
InChIKey: OLLHUJDPFSNKKD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.59, ALogP 3.03, HBA 9, HBD 2, PSA 117.18, QED 0.4
Compound (SMILES): CCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: QKXJTTNMONNDDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.5, ALogP 3.86, HBA 6, HBD 0, PSA 58.97, QED 0.66
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1
InChIKey: ZZCMYFZLYBAULJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 3.3, HBA 7, HBD 1, PSA 82.18, QED 0.65