lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)c(C)c1
InChIKey: QKHLZROUWMUCTD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.57, ALogP 3.22, HBA 4, HBD 0, PSA 66.92, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCc3ccccc3)CCCO2)o1
InChIKey: HXUWWEYJOSMNSR-RXVVDRJESA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.45, ALogP 4.95, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: FYLQTYPCZZVTDT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.91, ALogP 2.6, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NJYHPKPEOLTPBL-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 298.17, ALogP 3.65, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): CCOc1ccc(OCCN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIKey: OWSVDPNYFUDPLT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.44, ALogP 3.11, HBA 4, HBD 2, PSA 83.66, QED 0.58
Compound (SMILES): Cc1ccc(OCC(O)CNC2CCCC2)c(C)c1.Cl
InChIKey: KODMBZTUOUFHGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.38, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccco1
InChIKey: ZRRPZOQTRSHDKU-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94099 nM (pChEMBL 4.026000022888184)
Descriptors: MW 290.24, ALogP 0.84, HBA 6, HBD 3, PSA 140.5, QED 0.43
Compound (SMILES): Cc1nnc2sc(-c3ccncc3)nn12
InChIKey: ZYHZWZFGCYQLAX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.26, ALogP 1.56, HBA 6, HBD 0, PSA 55.97, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2cncnc2-n2ccnc2)cc1
InChIKey: CYNNHSXTBGIGKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCc1cc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n(C)n1
InChIKey: IOPMJOFPXZWQEZ-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 383.49, ALogP 3.5, HBA 5, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)sc2nc3c(cc12)C(=O)CCC3
InChIKey: SVBITCOQVHQBHF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.43, ALogP 3.33, HBA 5, HBD 2, PSA 85.08, QED 0.76
Compound (SMILES): O=C(Cl)c1ccccc1F
InChIKey: RAAGZOYMEQDCTD-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 158.56, ALogP 2.2, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(CSCc1cccc(Br)c1)NC1CC1
InChIKey: UYNMNAZVZSGRLD-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 300.22, ALogP 2.96, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CIKVANLIKXSNJO-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 400.44, ALogP 0, HBA 9, HBD 0, PSA 98.51, QED 0.61
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O
InChIKey: FHZBQCQPDGIXGZ-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 454.55, ALogP 2.68, HBA 7, HBD 1, PSA 79.8, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Oc1ccccc1
InChIKey: BMLTWXNHYACLOI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 3.87, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(CCNS(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: IFQXSZLZNMUWIQ-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 433.56, ALogP 1.8, HBA 8, HBD 1, PSA 87.66, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1
InChIKey: SAJOAGWJRBYQHA-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 280.33, ALogP 2.9, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1cccc(F)c1
InChIKey: VSDLXQXUDRIQIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.3, ALogP 2.71, HBA 4, HBD 1, PSA 70.5, QED 0.95
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1
InChIKey: IYCUKSQSTGGFQZ-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 297.33, ALogP 0.67, HBA 5, HBD 0, PSA 72.91, QED 0.8
Compound (SMILES): CCc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1
InChIKey: AEUALHQEMMMCRU-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 366.42, ALogP 3.01, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): COc1cc(CNn2cnnc2S)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: FZEQLMKKXWKRGA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.86, ALogP 3.69, HBA 7, HBD 2, PSA 61.2, QED 0.6
Compound (SMILES): COC(=O)CN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1
InChIKey: RRMZRIRFGNXEKC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.38, ALogP 1.16, HBA 7, HBD 0, PSA 98.69, QED 0.72
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: SHXWJBXOVNUXBT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 323.49, ALogP 2.95, HBA 5, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)C1COc2ccccc2C1
InChIKey: IQJMQGVUTQNZIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.47, ALogP 2.32, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C2=NCCN2)c1.Cl
InChIKey: KMGLDIALNRTVJC-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 206.25, ALogP 1.05, HBA 4, HBD 1, PSA 42.85, QED 0.8
Compound (SMILES): COC(=O)N1C(=O)[C@](c2ccsc2)(C(C)C)N1C(=O)OC
InChIKey: JVWBEDOJCYZLKX-CYBMUJFWSA-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 312.35, ALogP 2.19, HBA 6, HBD 0, PSA 76.15, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cccc(C)c2)cc1
InChIKey: ODUJHISZPDTSJS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.38, ALogP 4.03, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(O)cc(OCc3ccc([N+](=O)[O-])cc3)cc2O1
InChIKey: NFWIFECWFBOFCT-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 343.34, ALogP 3.62, HBA 6, HBD 1, PSA 98.9, QED 0.67
Compound (SMILES): Cc1cc(C)c(NC(=O)CS)c(Cl)c1
InChIKey: RRHNHELVBGESAJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.73, ALogP 2.83, HBA 2, HBD 2, PSA 29.1, QED 0.75
Compound (SMILES): CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cccnc2)c1C
InChIKey: VKSYAEJIXUOQDZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 4.23, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1cccs1
InChIKey: KULQTJVFOBIWAQ-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 279.36, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: GSCGUSAKQAFFDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.58, ALogP 3.1, HBA 8, HBD 0, PSA 99.44, QED 0.47
Compound (SMILES): Oc1nc2ccccc2c2nc3ccccn3c12
InChIKey: HTLQIPSFRWPCRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 235.25, ALogP 2.74, HBA 4, HBD 1, PSA 50.42, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: BXMSQXRMJMGAMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.47, ALogP 3.17, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCC1=C2N=C(S)NC1c1ccc(N(C)C)cc1
InChIKey: NOYBEYGHQKYHRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.5, ALogP 4.05, HBA 4, HBD 2, PSA 36.86, QED 0.81
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccccc3Cl)C(C)C)ccc21
InChIKey: CXADXCUJZFYURJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.01, ALogP 3.26, HBA 4, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC1
InChIKey: PHIIJGSXHOSLKA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.26, ALogP 2.92, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)n1
InChIKey: WNNNZLKINQQDHL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.54, ALogP 1.39, HBA 8, HBD 2, PSA 134.77, QED 0.56
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)Nc1nnc[nH]1
InChIKey: LZGQRXVZWADXJB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.56, ALogP 2.24, HBA 4, HBD 2, PSA 79.9, QED 0.9
Compound (SMILES): Oc1nc(S)nc(O)c1CN1CCCCC1
InChIKey: DAUSXBOLYKIWMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.32, ALogP 1.16, HBA 6, HBD 3, PSA 69.48, QED 0.54
Compound (SMILES): Cc1[nH]c2c(ccc3ccccc32)c1C1C(CCN)C1(C)C
InChIKey: RVAAARCEFQOBAS-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 292.43, ALogP 4.72, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(F)cc1)CS(=O)(=O)C2
InChIKey: ZBBFGDHZRNKVQP-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 381.43, ALogP 2.22, HBA 6, HBD 1, PSA 90.29, QED 0.88
Compound (SMILES): CC(=O)OC(Cn1nc(C)cc1C)c1ccccc1
InChIKey: HGGDJDHWOMRVBP-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 258.32, ALogP 2.8, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
InChIKey: NENOFSNVBNTHLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.32, ALogP 4.68, HBA 7, HBD 0, PSA 69.63, QED 0.43
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: AFXJJMROLLYXOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 5.59, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccncc1
InChIKey: LXLCMRRXMDGEIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.39, ALogP 3.48, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): O=c1[nH]n(-c2ccccc2)c(=O)c2ccccc12
InChIKey: DHORJGJIZSYQQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.25, ALogP 1.68, HBA 3, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccco2)c(OC)c1
InChIKey: KBHOSJBPWQSKTK-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 302.33, ALogP 3.28, HBA 4, HBD 2, PSA 80.57, QED 0.86
Compound (SMILES): COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC
InChIKey: AOUKUETUWNLKKU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 5.76, HBA 6, HBD 1, PSA 93.72, QED 0.38
Compound (SMILES): COc1c(O)cc(O)cc1O
InChIKey: ASTPOGDWGNJVEW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 156.14, ALogP 0.81, HBA 4, HBD 3, PSA 69.92, QED 0.56
Compound (SMILES): O=C(CSCCNS(=O)(=O)c1ccccc1)Nc1ccccc1
InChIKey: TUJHYFBNXOOZDN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.47, ALogP 2.34, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1
InChIKey: OXTIDORSVAMWBU-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 323.35, ALogP 3.47, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CCC(C)c1ccc(NC(S)=Nc2ccc(OC)c(OC)c2)cc1
InChIKey: OCGRAYOBSHCJQP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.48, ALogP 5.25, HBA 3, HBD 2, PSA 42.85, QED 0.43
Compound (SMILES): CCOc1ccccc1OCCN1CCCC1
InChIKey: VMTJYQVFDISMEU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.33, ALogP 2.56, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COC(=O)C1C(=O)NCC1c1ccccc1
InChIKey: BVVGHABCKLTFML-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.24, ALogP 0.69, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): CN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZHSXNWKLLXOUNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.92, ALogP 4.33, HBA 6, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Clc1cccc(OCc2nc(-c3ccncc3)no2)c1
InChIKey: JNKBZCUWNVJHRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.71, ALogP 3.36, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): CCn1c(S)nnc1C(C)NC(=O)c1ccc(Cl)cc1
InChIKey: DHCRKBCJTIZJJY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.81, ALogP 2.73, HBA 5, HBD 2, PSA 59.81, QED 0.85
Compound (SMILES): COc1cccc(OCCCOc2ccccc2C(C)C)c1
InChIKey: XYTJQKLUZCHNST-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.4, ALogP 4.67, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)C(C)C)c3)cc2)cc1
InChIKey: RIOFJBPYXIUXDQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.55, ALogP 4.64, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1Cl
InChIKey: XOXGJWMOVIXBIQ-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 407.97, ALogP 4.16, HBA 4, HBD 1, PSA 40.88, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccc3n3cnnc23)CC1
InChIKey: KZTYADVPNRMNFO-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 360.42, ALogP 2.61, HBA 7, HBD 0, PSA 58.79, QED 0.56
Compound (SMILES): CCOc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1
InChIKey: VYYDAFLGNDPTSD-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 364.42, ALogP 3.2, HBA 6, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1
InChIKey: ZWULINHJGDBURN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.4, ALogP 2.73, HBA 5, HBD 3, PSA 114.18, QED 0.66
Compound (SMILES): CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2
InChIKey: AJXZRCXJXZGCBL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.45, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(OC)c(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1
InChIKey: XYGPDXJMOYOZGD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.48, ALogP 1.72, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: RJTWKEJLUQNQLV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.26, ALogP 2.39, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCOCCCN=C(S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1
InChIKey: IQJWDDXJWWUXPJ-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 425.6, ALogP 3.95, HBA 5, HBD 1, PSA 64.75, QED 0.33
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n12
InChIKey: VRBKTQGBHYSIMP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.54, ALogP 2.87, HBA 8, HBD 0, PSA 93.18, QED 0.42
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(F)c1
InChIKey: RKCSKLCQFVOQIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.32, ALogP 3.79, HBA 4, HBD 2, PSA 95.13, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2F)CC1
InChIKey: SXEABIWWDSZCKE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 318.35, ALogP 1.57, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(O)c1c2c(c(O)c3c1CN(C1CCCCC1)CO3)OCN(C1CCCCC1)C2
InChIKey: QBRHOQRHTZKIBI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 4.06, HBA 6, HBD 2, PSA 82.47, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1
InChIKey: UKMSVBGXSLGRQI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 2.85, HBA 6, HBD 2, PSA 110.28, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: HTESIISOJUWYFZ-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 429.59, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): O=C(O)c1c(-c2nccc3ccccc23)[nH]c(-c2ccccc2)c1S(=O)(=O)O
InChIKey: OYQDWWBFWUOBQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.41, ALogP 3.84, HBA 4, HBD 3, PSA 120.35, QED 0.45
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cncc(Br)c1)oc1ccccc12
InChIKey: ZFNBHNBOSNZGGD-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 397.23, ALogP 5, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COc1ccc(C)cc1Nc1nnc(C)c(O)n1
InChIKey: ZBEFBVKQKAUCRJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 246.27, ALogP 1.95, HBA 6, HBD 2, PSA 80.16, QED 0.86
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N
InChIKey: RSKVNGROIVCQOQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.35, ALogP 2.88, HBA 7, HBD 1, PSA 143.77, QED 0.66
Compound (SMILES): O=C(NCC1CCS(=O)(=O)C1)Oc1ccccc1
InChIKey: NRYUVBJXPRYBEM-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 269.32, ALogP 1.21, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)CSCc2ccccc2C)cc1
InChIKey: LFCNAMBAWYAWIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.41, ALogP 3.88, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: QPYUXPFHBOENOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 2.14, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2ccccc2)c2nc3ccccc3nc12
InChIKey: MLORBBNJIGWMME-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 356.39, ALogP 2.47, HBA 6, HBD 2, PSA 109.62, QED 0.58
Compound (SMILES): O=C(Oc1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1)c1ccco1
InChIKey: GIDBELGXGGFGOY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.47, ALogP 4.9, HBA 5, HBD 0, PSA 76.82, QED 0.25
Compound (SMILES): COc1cc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc(OC)c1OC
InChIKey: ZQGNFPUSPKFMGC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 445.43, ALogP 0.43, HBA 8, HBD 3, PSA 133.45, QED 0.52
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1F
InChIKey: NKMWXKMSBRLACH-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 440.54, ALogP 4.77, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC4CCCC4)cc32)CC1
InChIKey: OIVTVIHCOGSNKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.55, ALogP 3.12, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CCc1ccccc1NC(=O)CC(O)(C(=O)OC)C(F)(F)F
InChIKey: JJZRFJKMFJXDNF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.28, ALogP 2.04, HBA 4, HBD 2, PSA 75.63, QED 0.81