lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIKey: ITADYLNLPMLBPQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.85, ALogP 3.99, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCCOc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1
InChIKey: ZFHUNFHZZOZXLF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.43, ALogP 2.32, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): C=CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2
InChIKey: NGUXZMLQUVIRLE-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.44, ALogP 4.32, HBA 4, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): O=C(CC(=O)c1cc(Cl)ccc1O)c1ccccc1
InChIKey: VOVLKGWYQQCQHB-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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.4, ALogP 3.15, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccccc3F)CC1)C(=O)C2
InChIKey: BPXNLJUCFQEUQC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.51, ALogP 2.67, HBA 4, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): C=CCn1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nnc1C1CCCCC1
InChIKey: VLHDFUVIZJZCST-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.61, ALogP 3.59, HBA 9, HBD 0, PSA 120.46, QED 0.31
Compound (SMILES): CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIKey: HQADNUGOZGRYTL-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 394.43, ALogP 2.26, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1c(O)ccc2cc(Br)ccc12
InChIKey: NZCAELJCGDLEBT-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 8465 nM (pChEMBL 5.070000171661377)
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: 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 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: 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 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: 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 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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 112.2 nM (pChEMBL 6.949999809265137)
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: 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 = 316.2 nM (pChEMBL 6.5)
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: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.81, ALogP 2.54, HBA 5, HBD 2, PSA 115.28, QED 0.72
Compound (SMILES): CC1(C)CCN(Cc2ccccc2)C1CC#N
InChIKey: UGBCOCYTKGKWNQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.34, ALogP 3.2, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HVXPCGOHBRRLOW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.43, ALogP 2.95, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CC(C)Cn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O
InChIKey: XKKYFYAHIIZUEE-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 454.55, ALogP 2.72, HBA 7, HBD 0, PSA 88.65, QED 0.42
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C
InChIKey: HUVWOQWEPGUBPF-CMDGGOBGSA-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 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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.44, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC(CC(=O)O)CC1=NS(=O)(=O)c2ccccc2N1
InChIKey: YYMZSRJUJYXIDR-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 282.32, ALogP 1.7, HBA 4, HBD 2, PSA 95.83, QED 0.88
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc21
InChIKey: AVEDXUCTNRSAQE-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 = 10 nM (pChEMBL 8)
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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 1778.3 nM (pChEMBL 5.75)
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: 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 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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
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 Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 307.35, ALogP 3.43, HBA 5, HBD 1, PSA 48.31, QED 0.8
Compound (SMILES): CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: FWJBQHUHXWCBCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 564.13, ALogP 3.68, HBA 8, HBD 1, PSA 106.42, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIKey: CQPGYEDZMKCTJA-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 364.45, ALogP 2.93, HBA 5, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccco1
InChIKey: QSUZRGHJPBNHCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.33, ALogP 3.55, HBA 5, HBD 0, PSA 73.58, QED 0.51
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)n2Cc1ccccc1
InChIKey: BFAGKAYIRHYAIB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 521.92, ALogP 4.07, HBA 9, HBD 1, PSA 138.19, QED 0.24
Compound (SMILES): CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1
InChIKey: TXRVFXDINMFTDC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.37, ALogP 2.71, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): Cc1cc(N2CCCC2)nc2c(C)cccc12
InChIKey: JFXGOELTARHIOR-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 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: 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 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: 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 = 100 nM (pChEMBL 7)
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: 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 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: 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 342.78, ALogP 4.47, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)N1CCN(c2ccccc2F)CC1
InChIKey: HJNHKEOJNOSYNC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.4, ALogP 1.9, HBA 4, HBD 0, PSA 53.09, QED 0.83
Compound (SMILES): S=C(Nc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: KADBDPLNZVMZIZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: 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 277.35, ALogP 2.22, HBA 4, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: ZROPWMQAWQBCGU-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 417.44, ALogP 1.89, HBA 7, HBD 2, PSA 127.48, QED 0.63
Compound (SMILES): COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl
InChIKey: ZDNOADZFKLEWJW-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 = 707.9 nM (pChEMBL 6.150000095367432)
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 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 = 891.25 nM (pChEMBL 6.050000190734863)
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: 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 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: 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 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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 326.44, ALogP 2.4, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): CCCCC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1
InChIKey: WFHDRAUEQWFNNW-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 354.43, ALogP 2.01, HBA 6, HBD 1, PSA 100.43, QED 0.76
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1
InChIKey: QSCBOCKJRCDPMH-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 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.58, ALogP 3.95, HBA 5, HBD 2, PSA 60.96, QED 0.53
Compound (SMILES): Cc1oc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2c1C(=O)O
InChIKey: LWGTYKKMXXWBHL-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 351.19, ALogP 5.33, HBA 3, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): CN(CCc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIKey: QIGLMVKSHACNLK-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 = 17782.8 nM (pChEMBL 4.75)
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: 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 = 1122 nM (pChEMBL 5.949999809265137)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 112.2 nM (pChEMBL 6.949999809265137)
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: 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 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: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.24, ALogP 2.4, HBA 4, HBD 1, PSA 72.19, QED 0.57
Compound (SMILES): Clc1nccnc1-c1ccccc1
InChIKey: CAPLTXKTKMPKED-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 190.63, ALogP 2.8, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Cl)cc1
InChIKey: YHKRNCDEYHFWRG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.84, ALogP 4.38, HBA 5, HBD 1, PSA 79.94, QED 0.69
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccccc1)N1CCOCC1
InChIKey: QWNPKZGGYUCYOZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 0.01, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(C)cc2)sc2c1CCC2
InChIKey: BDNIWCOOYXTKON-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 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: 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 = 112.2 nM (pChEMBL 6.949999809265137)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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 Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 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: 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 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: 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 384.85, ALogP 4.25, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CCCC2)cc1
InChIKey: VLSCYHLDGQJLAC-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 444.53, ALogP 5.41, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC(=O)Nc1ccccc1
InChIKey: SEGWSODPCLPIEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.49, ALogP 4.06, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): COCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: IEMFYTGRIHYRFZ-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 315.37, ALogP 1.37, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CC(C(=O)NCc1ccccc1)N1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: DNAWEMWOSXVNKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.81, ALogP 2.21, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(C)n1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O
InChIKey: ITGATILNQMEVOW-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 335.41, ALogP 4.15, HBA 6, HBD 1, PSA 80.93, QED 0.44
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1
InChIKey: VJPWXVADYHYGOK-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 472.55, ALogP 2.87, HBA 9, HBD 2, PSA 130.32, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N(C)C)cc1
InChIKey: WTGARXGEOODGMF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.41, ALogP 5.04, HBA 7, HBD 1, PSA 93.94, QED 0.33
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC
InChIKey: GCBNHXWNEWVMBQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.27, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)NC(N=C(S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIKey: OTRUBPKKJPADQT-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.88, ALogP 5.05, HBA 4, HBD 3, PSA 77.28, QED 0.25
Compound (SMILES): COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1
InChIKey: QEXUWEMXNRRQHU-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 392.51, ALogP 2.58, HBA 7, HBD 1, PSA 84.42, QED 0.44
Compound (SMILES): Br.CCCCCCCCCCCCn1ccc(=N)cc1
InChIKey: ANXKJACJVUEQOC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.44, ALogP 4.89, HBA 2, HBD 1, PSA 28.78, QED 0.55
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: NYWMDFQKLRCGRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.95, ALogP 3.31, HBA 6, HBD 1, PSA 89.54, QED 0.43
Compound (SMILES): CCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2sc1=O.[Na+]
InChIKey: GBNIQWPKIUIMDZ-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.43, ALogP 4.47, HBA 4, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(C)c1
InChIKey: KCMYNUCSYRLOCT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 2.09, HBA 6, HBD 3, PSA 114.93, QED 0.57
Compound (SMILES): CCN=C(S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O
InChIKey: WIYJACKVBRGUOD-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 399.3, ALogP 2.74, HBA 4, HBD 3, PSA 75.49, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)NNc1ccccc1
InChIKey: QMSFIJCQWXXUCV-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 332.36, ALogP 3.81, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): COc1ccc(C(CNC(=O)/C=C/c2c(Cl)nc3ccccn23)N(C)C)cc1
InChIKey: MIXBNEDTNYDYAG-VAWYXSNFSA-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 398.89, ALogP 3.43, HBA 5, HBD 1, PSA 58.87, QED 0.62
Compound (SMILES): O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC1CC1
InChIKey: CSDJPRUJRAUIOW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.26, ALogP 2.07, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): NC(=O)Nc1ccc(Cl)cc1
InChIKey: RECCURWJDVZHIH-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 170.6, ALogP 1.83, HBA 1, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nccs2)cc1
InChIKey: NRAWHUBDNIMHHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.42, ALogP 1.76, HBA 5, HBD 2, PSA 88.16, QED 0.85