lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2CC1C
InChIKey: GACNAGNKTFYAMH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.99, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): COCCNCC(=O)NCC12CC3CC(CC(C3)C1)C2.Cl
InChIKey: IQFNYWAOUHYBIW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.41, ALogP 1.55, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cccnc2Cl)n1
InChIKey: RGEBHFBBSLVSRR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 > 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 514.91, ALogP 4.41, HBA 7, HBD 1, PSA 111.14, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: KFRGZTDHEYTRRD-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 379.44, ALogP 1.28, HBA 5, HBD 2, PSA 112.65, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1
InChIKey: NBQJKNSAKITVLO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.37, ALogP 3.31, HBA 6, HBD 3, PSA 142.41, QED 0.6
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccco1
InChIKey: TWGNJPCDRPOIHZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.22, ALogP 1.9, HBA 5, HBD 1, PSA 74.05, QED 0.69
Compound (SMILES): CC[C@](C)(CN(C)C)OC(=O)c1ccccc1
InChIKey: FDMBBCOBEAVDAO-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.33, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1
InChIKey: RVNMNHHXTLLHEV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.36, ALogP 3.66, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: DTELLFAXEJOAON-SOFGYWHQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.46, ALogP 2.51, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)c3ccc(C)c(C)c3)nc2n1
InChIKey: HDNNLQLIOWDQCM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 353.45, ALogP 3.94, HBA 6, HBD 1, PSA 75.97, QED 0.43
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(C)oc1C
InChIKey: PPJMZQDBAGRTBD-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 225.24, ALogP 1.19, HBA 4, HBD 1, PSA 68.54, QED 0.78
Compound (SMILES): NNC(=O)c1snnc1-c1ccccc1
InChIKey: XDVVXTHOGVAERA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.26, ALogP 0.81, HBA 5, HBD 2, PSA 80.9, QED 0.45
Compound (SMILES): CC(=O)OCC1OC(Sc2cccc3cccnc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: KQXHMDSINZTSAB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 491.52, ALogP 2.41, HBA 11, HBD 0, PSA 127.32, QED 0.42
Compound (SMILES): COc1ccc(OC)c(C(=O)CC2OC(=O)c3ccccc32)c1
InChIKey: DDXYDRDVCOYKNX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.32, ALogP 3.19, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc(Br)cc1Cl
InChIKey: OZYXNKJFWGBEAO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.58, ALogP 4.02, HBA 2, HBD 2, PSA 54.27, QED 0.89
Compound (SMILES): COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C
InChIKey: NDRYZWLEKLZGQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.5, ALogP 3.5, HBA 6, HBD 2, PSA 93.21, QED 0.56
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: RJKFOVLPORLFTN-QKKHWQHCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1
InChIKey: NEGYMSSDHXGBLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.57, ALogP 2.21, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-n2cccn2)c1)C1CCCN(Cc2cc3ccccc3[nH]2)C1
InChIKey: JSTHCNBJOWNOBT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.5, ALogP 4.2, HBA 4, HBD 2, PSA 65.95, QED 0.53
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1
InChIKey: MWFOQDUFIHZHGL-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 494.05, ALogP 5.03, HBA 8, HBD 0, PSA 55.43, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C
InChIKey: PAFIEJOKAGSTPH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.61, ALogP 3.03, HBA 11, HBD 2, PSA 125.02, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)N=2
InChIKey: YAMRRJLJTCEUOF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 3.56, HBA 5, HBD 1, PSA 79.89, QED 0.69
Compound (SMILES): c1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: IMVHBRRZRKPRIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.41, ALogP 4.7, HBA 4, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nnc(CC(C)C)s2)cc(OC)c1OC
InChIKey: FUCWWFXQYJGRSO-VOTSOKGWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.47, ALogP 3.41, HBA 7, HBD 1, PSA 82.57, QED 0.71
Compound (SMILES): Nc1nc(Nc2cccc(C(F)(F)F)c2)sc1C(=O)c1ccccc1
InChIKey: OVDZXBCZRXDPSB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.36, ALogP 4.72, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: BFUAMCBINYQIFH-HGZPKWKRSA-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 349.43, ALogP 4.41, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)n(Cc3ccccc3)c(=O)[nH]2)cc1C
InChIKey: FWLIUNRUEGBRAE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.39, ALogP 2.45, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1C
InChIKey: AQTTYTKMTAOXGQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.48, ALogP 3.6, HBA 6, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1
InChIKey: NTIXSOCKWFRECU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.82, ALogP 3.36, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1
InChIKey: MRYDXMIUFMHLSD-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 413.34, ALogP 4.52, HBA 5, HBD 0, PSA 41.91, QED 0.63
Compound (SMILES): O=C(COn1nnc2ccc(Cl)cc21)NC12CC3CC(CC(C3)C1)C2
InChIKey: VJFRIMAISLIZTK-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 360.85, ALogP 2.6, HBA 5, HBD 1, PSA 69.04, QED 0.91
Compound (SMILES): CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIKey: NLCSFOKABJPWNJ-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 368.48, ALogP 3.51, HBA 7, HBD 1, PSA 67.24, QED 0.89
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1O
InChIKey: PRMOGYNWUAGZFA-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 91020 nM (pChEMBL 4.039999961853027)
Descriptors: MW 357.41, ALogP 4.62, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): CN(C)CC1CSCCC1(O)c1ccccc1.Cl
InChIKey: YJVJKMWQSWVVFZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.4, ALogP 2.19, HBA 3, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: GTRCZEUZWGQJJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.41, ALogP 3.28, HBA 5, HBD 1, PSA 69.56, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc1OC
InChIKey: NSASMDATICHGBJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.48, ALogP 4.56, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): O=C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccccc1
InChIKey: PJKDVDQLFSFEBL-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.4, ALogP 4.9, HBA 4, HBD 1, PSA 67.51, QED 0.4
Compound (SMILES): c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: PMQVAONUMYVHIH-VLGSNPHXSA-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 448.65, ALogP 7.15, HBA 2, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-]
InChIKey: FGOJHMDFUSTTDJ-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 332.34, ALogP 2.13, HBA 6, HBD 2, PSA 106.39, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CCCCCC2)cc1
InChIKey: NPNNSJUCQFQJPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.48, ALogP 2.75, HBA 3, HBD 3, PSA 84.55, QED 0.35
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(-c4cccs4)n3Cc3ccccc3)cc2N1
InChIKey: SNHSUXGPQBKGQA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.56, ALogP 4.36, HBA 8, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): COCCN=C(S)NNC(=O)c1ccc(-n2cnnn2)cc1
InChIKey: YUHHAHDMFQEESW-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 321.37, ALogP -0.17, HBA 7, HBD 3, PSA 106.32, QED 0.23
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C
InChIKey: VDZYKTVXIQGYID-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 326.42, ALogP 4.41, HBA 5, HBD 0, PSA 48.03, QED 0.38
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZIAFXLGSGMQYPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 291.33, ALogP 1.72, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCCC1
InChIKey: QGMNHTNEKIDLPZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 0, PSA 63.16, QED 0.83
Compound (SMILES): CC1CCN(C(=O)C2CCN(CCCc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: DZLFKYWAPQLKSD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.5, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIKey: PKZLCDIEFSFXDK-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 901.01, ALogP -0.67, HBA 19, HBD 8, PSA 279.05, QED 0.09
Compound (SMILES): Cc1ccc(NC(c2ccccc2)c2nc3ccccc3nc2O)cc1
InChIKey: KIQRBVIWYWDOMD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCC(C)C3)cc1
InChIKey: RNDMPZQKCUNJBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.51, ALogP 4.65, HBA 3, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): COCCNC1=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIKey: AZIFWENGHFPMIR-NRFANRHFSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 10642 nM (pChEMBL 4.96999979019165)
Descriptors: MW 461.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.16, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1OC
InChIKey: XIKMHVDNTWJNMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.27, ALogP 3.23, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)c1
InChIKey: PCXJQWHDXBGRHP-FWPHUCDGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: IMSWAMZKQYCOHO-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 340.38, ALogP 3.78, HBA 5, HBD 2, PSA 76.6, QED 0.74
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nccs1
InChIKey: SCRSTHJXNMXCGP-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 346.17, ALogP 1.96, HBA 7, HBD 1, PSA 102.95, QED 0.67
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])cc1
InChIKey: MNIHGTBQVXJAHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.5, ALogP 5.54, HBA 7, HBD 1, PSA 107.08, QED 0.26
Compound (SMILES): CC(C)Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)[nH]n1
InChIKey: DEUXYPJVDMMKOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.46, ALogP 3.34, HBA 3, HBD 2, PSA 69.22, QED 0.79
Compound (SMILES): COC(=O)c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: ADJZSWZJNCIPER-CMDGGOBGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.26, ALogP 2.69, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): Cc1nnc(S)n1-c1cccc(Cl)c1
InChIKey: UBQLDJNFYUHKTK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 225.7, ALogP 2.52, HBA 4, HBD 1, PSA 30.71, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIKey: UKRUGLWXHCHMJT-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 498.56, ALogP 2.24, HBA 8, HBD 1, PSA 127.67, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccnc1
InChIKey: DVKSJLWFAOFXDM-ONEGZZNKSA-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 192.17, ALogP 0.66, HBA 3, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2[nH]c(CCl)nc2c1
InChIKey: HWHDMTNQQRTCTL-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 301.8, ALogP 2.33, HBA 3, HBD 1, PSA 66.06, QED 0.86
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: OMSVVPQVNMIRMW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.35, ALogP 4.22, HBA 7, HBD 1, PSA 124.82, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)c(C)c1C
InChIKey: CAKYMEZSBJGTDN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.48, ALogP 3.92, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(C)CC2)c1
InChIKey: RWALUWXUBQXUEQ-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 350.44, ALogP 2.69, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): CN1CCN(C(=O)NC2CCCCC2)CC1.O=C(O)C(=O)O
InChIKey: KJASZSCXPOMGRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.34, ALogP 1.28, HBA 2, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)oc2ccc(O)cc12
InChIKey: XBLLSSKIZVFONM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 3.64, HBA 6, HBD 1, PSA 66.15, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1Cl
InChIKey: YXPMCHKZLUZAIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.97, ALogP 3.76, HBA 6, HBD 1, PSA 101.62, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: ICYFOSAYNIEYMT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.44, ALogP 3.42, HBA 4, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: CZEOXJIFDSJPHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.63, ALogP 5.08, HBA 6, HBD 1, PSA 96.44, QED 0.35
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(OC)cc1
InChIKey: KSPNBEMEFZGKHZ-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 243.33, ALogP 1.77, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1
InChIKey: BIDCNGHCRGNYHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.97, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: LKFPNJNXKPRCKW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 503.61, ALogP 4.91, HBA 8, HBD 1, PSA 93.26, QED 0.27
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: QJRPMZWTWYPYKW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.89, ALogP 3.4, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: NFYZLLILHUGVQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.29, ALogP 3.15, HBA 5, HBD 1, PSA 72.43, QED 0.8
Compound (SMILES): Cc1ccc(C2N=C(N)N=C3NC(=O)c4ccccc4N32)cc1
InChIKey: BZOFNDDXXUWKIW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.34, ALogP 1.93, HBA 5, HBD 2, PSA 83.08, QED 0.84
Compound (SMILES): C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O
InChIKey: OTZDMQWHLPJDHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 567.69, ALogP 5.42, HBA 10, HBD 1, PSA 112.51, QED 0.08
Compound (SMILES): CCn1cc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c(C)n1
InChIKey: ZSPSZLNZRNRKAI-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 340.38, ALogP 2.55, HBA 6, HBD 1, PSA 85.58, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1OC
InChIKey: LQZYZHJHIKBCSI-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 327.79, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2cc(C)ccc2C)c(OC)c1
InChIKey: QTIYGXYYLDAGHR-WOJGMQOQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.45, ALogP 3.8, HBA 6, HBD 1, PSA 97.65, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)no1
InChIKey: GMUUZEVJAYPHBL-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 384.4, ALogP 2.96, HBA 8, HBD 1, PSA 98.21, QED 0.53
Compound (SMILES): COc1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: AVYZODVETQNZRF-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 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2C#CC2(O)CCCCC2)cc1
InChIKey: LFYWOHLDCRVFDH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.49, ALogP 5.62, HBA 3, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): COc1ccc(Cc2c(O)nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc2O)cc1
InChIKey: FLAIURVFGHEBSP-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 455.58, ALogP 3.66, HBA 7, HBD 3, PSA 104.57, QED 0.43
Compound (SMILES): Cn1nc(-c2ccccc2F)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)sc21
InChIKey: AYLUNSVKUNEXBG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.44, ALogP 4.46, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): c1csc(-c2nn3cnnc3c3ccccc23)c1
InChIKey: YPDOEWYFORUOCO-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 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1ccc(N=C(S)NNc2ncc(C(F)(F)F)cc2Cl)c(C)c1
InChIKey: KFSJSWKCBCFCMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.82, ALogP 4.9, HBA 3, HBD 3, PSA 49.31, QED 0.31
Compound (SMILES): O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2)N1CCCC1
InChIKey: UWHBICUUZJFYHG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.36, ALogP 3.92, HBA 4, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N1CCN(c2ncccn2)CC1
InChIKey: XRUDSXVMQGIJNZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.87, ALogP 2.88, HBA 5, HBD 1, PSA 53.85, QED 0.52
Compound (SMILES): COc1ccc(Cc2nc(-c3cccnc3)no2)cc1OC
InChIKey: FWRGCRNAODJFON-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.31, ALogP 2.74, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): COC(=O)C(C)N(C(=O)c1cccc(Cl)c1)c1c(C)cccc1C
InChIKey: JZQRVFXZHUSDFR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.83, ALogP 4.17, HBA 3, HBD 0, PSA 46.61, QED 0.78