lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1
InChIKey: NDDSGZLMPWVNAE-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 434.53, ALogP 2.99, HBA 8, HBD 1, PSA 97.03, QED 0.52
Compound (SMILES): O=C(CSc1nc[nH]n1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: ZBGSGYMGYYFAAH-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 431.53, ALogP 2.86, HBA 7, HBD 1, PSA 90.9, QED 0.49
Compound (SMILES): COC(=O)c1cn(C(=O)c2cccc(Br)c2)c2ccccc12
InChIKey: OWKMASQMTQBYDY-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 358.19, ALogP 3.88, HBA 4, HBD 0, PSA 48.3, QED 0.65
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(N(C(=O)c3cnccn3)C(C(=O)NC3CCCCC3)c3cccs3)cc2)C1
InChIKey: YWZQIEPJQIDEQV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 581.76, ALogP 4.8, HBA 7, HBD 1, PSA 112.57, QED 0.41
Compound (SMILES): S=C(Nc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
InChIKey: SBOGUIARLJYKSM-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 377.31, ALogP 3.36, HBA 3, HBD 1, PSA 31.4, QED 0.81
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C)o1
InChIKey: MHMCQYNXOUFOJL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.29, ALogP 2.69, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: KXYHGHLPVRVVGI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 4.57, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): COc1cccc(-n2c(SCC(=O)N3CCOCC3)nc3c4ccccc4nc-3c2O)c1
InChIKey: FPLCLHKUOKAJJM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.52, ALogP 3.19, HBA 8, HBD 1, PSA 89.71, QED 0.37
Compound (SMILES): Br.N=c1n(CC(=O)O)c2ccccc2n1Cc1ccccc1Cl
InChIKey: SGNCYFSEHSGCCH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.76, ALogP 2.71, HBA 4, HBD 2, PSA 71.01, QED 0.78
Compound (SMILES): CC(=O)c1ccc(Oc2ncnc3sccc23)c(CN2CCOCC2)c1
InChIKey: UHCQGHHKCJGMBA-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 369.45, ALogP 3.52, HBA 7, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCC(C)CC2)CC1.O=C(O)C(=O)O
InChIKey: JCJHHZOUUMOUNH-PXMDEAMVSA-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 340.51, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)nc(C)n3n2)cc1
InChIKey: YVJPUTOYKFFBKT-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 526.69, ALogP 3.89, HBA 7, HBD 1, PSA 84.53, QED 0.32
Compound (SMILES): COc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1
InChIKey: SOFIZYLXPATMLD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.49, ALogP 4.31, HBA 5, HBD 0, PSA 57.23, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccccc1Cl
InChIKey: AWVRFECFPPCOGJ-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 302.76, ALogP 2.73, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CN1Cc2cccnc2N(C)Cc2cc(Cl)ccc21
InChIKey: POIOHLGVMZIVHW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.77, ALogP 3.32, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): CCOCCCNC(=O)Cn1cc2c(n1)CCCCC2
InChIKey: ZQHKUEXFEJLGPC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.38, ALogP 1.69, HBA 4, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)Cn2ncn3cccc3c2=O)cc1
InChIKey: JNGFAZVIVURUQR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 312.33, ALogP 0.82, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): Cc1sc2c(c1C)CN(C(C)(C)C)CN2C(=O)c1ccccc1
InChIKey: SXYXUQICKPCZID-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.48, ALogP 4.58, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc2c(O)c(C(=O)c3ccc(Cl)cc3)c(C(=O)OC)nc12
InChIKey: UCJKCXDLQQDKIC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.81, ALogP 3.79, HBA 7, HBD 1, PSA 102.79, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: GVGDSBBFESLSIY-IZZDOVSWSA-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 474.54, ALogP 1.59, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): Cc1cc(C)c2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIKey: RURGSMZFQYJSPI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.76, HBA 6, HBD 0, PSA 55.15, QED 0.6
Compound (SMILES): CC(=O)c1sc2nc(CSc3nnnn3-c3ccccc3)nc(O)c2c1C
InChIKey: TWNWRPKBUPWTIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.47, ALogP 3.18, HBA 10, HBD 1, PSA 106.68, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(C(=O)Cc1cccs1)c1ccccc1F
InChIKey: XSNDQGHNYPCNAV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 448.52, ALogP 5.11, HBA 4, HBD 1, PSA 62.55, QED 0.41
Compound (SMILES): O=C(O)c1ccccc1CSc1nc2ccccc2n1Cc1ccccc1C(=O)O
InChIKey: VEHAWJOIDCNYLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.47, ALogP 4.77, HBA 5, HBD 2, PSA 92.42, QED 0.42
Compound (SMILES): Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1C1CCCCC1
InChIKey: MMOXVFHRRXHIFA-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 446.32, ALogP 3.81, HBA 6, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC
InChIKey: APDYFAAMAXXIBS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.53, ALogP 3.08, HBA 7, HBD 0, PSA 102.22, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1
InChIKey: JNYIYQIHFWZOJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.59, ALogP 4.02, HBA 6, HBD 1, PSA 84, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1Cl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: OGUGMAYGDKVDSY-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 457.96, ALogP 4.16, HBA 5, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2cc(Cl)c(Cl)cc21.[I-]
InChIKey: DKDNIHDGMSRFCF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.3, ALogP 5.36, HBA 2, HBD 1, PSA 20.84, QED 0.61
Compound (SMILES): NNC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: QUTJSDSZEWQPSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.18, ALogP -0.04, HBA 5, HBD 2, PSA 107.49, QED 0.31
Compound (SMILES): COC(=O)CC(c1ccc(C#N)cc1)n1c(C)ccc1C
InChIKey: CTZRSGIAWZSOSQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.34, ALogP 3.13, HBA 4, HBD 0, PSA 55.02, QED 0.81
Compound (SMILES): Cc1cc2ccccc2n1CCNCc1c(C(=O)N2CCOCC2)nc2ccccn12
InChIKey: UYCJRPZVILVHKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 2.86, HBA 6, HBD 1, PSA 63.8, QED 0.49
Compound (SMILES): CCCOc1c(OC)cccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: NGQIUGUVCCQZTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.42, ALogP 3.73, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: SKJJFXPZPKUGCG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.32, ALogP 3.02, HBA 4, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: YCTOGUZIZBMTRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 3.27, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)c1
InChIKey: IPAYUNIMYVJWJX-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 353.81, ALogP 4.54, HBA 4, HBD 0, PSA 56.26, QED 0.39
Compound (SMILES): O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: XCOUTOUVWXCPLV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.88, ALogP 3.55, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(F)ccc1OC
InChIKey: CEJXLOJCFYNHJH-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 261.32, ALogP 1.86, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: LZSPYXRRVCVACQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.29, ALogP 2.88, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1
InChIKey: BLOCHTUMEJPUDW-FOWTUZBSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.42, ALogP 4.06, HBA 4, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21
InChIKey: LZJDHKWIGJESRE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.48, ALogP 4.69, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12.Cl
InChIKey: OJDYHDBBILMMGR-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 444.03, ALogP 6.07, HBA 5, HBD 0, PSA 36.44, QED 0.36
Compound (SMILES): CC(C)N(CCO)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIKey: RGRHZKWJBVUMPF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.45, ALogP 3.45, HBA 5, HBD 1, PSA 62.39, QED 0.67
Compound (SMILES): C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC=C)c4ccccc4[C@]23C[C@H]1C(=O)OC
InChIKey: PAPNBXCWLUUALL-DHGLHQTCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 521.53, ALogP 1.72, HBA 10, HBD 0, PSA 124.04, QED 0.17
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIKey: IHJKYAOJKZMYSM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1
InChIKey: VJPKJWCZFZXYGI-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 382.39, ALogP 2.9, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1
InChIKey: ZNEBYBSYGGCXTQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 813.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 359.86, ALogP 3.11, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MAYORTOHDKVAQH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 385.45, ALogP 2.27, HBA 5, HBD 2, PSA 115.29, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1
InChIKey: BYAVRGSXETYLRJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.03, ALogP 3.86, HBA 7, HBD 0, PSA 57.5, QED 0.58
Compound (SMILES): C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIKey: CPOMYUYXJUONGN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.61, ALogP 2.77, HBA 12, HBD 2, PSA 137.91, QED 0.26
Compound (SMILES): CSc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SPKWVYIHEXIFFF-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 330.43, ALogP 3.51, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(CC(C(=O)NCc1ccccc1)c1nc(O)c2ccccc2n1)NCc1ccccc1
InChIKey: WKIXXSYBNJUDLY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.5, ALogP 3.44, HBA 5, HBD 3, PSA 104.21, QED 0.39
Compound (SMILES): Cc1cccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1
InChIKey: JTGFMNKSEPCYGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.5, ALogP 2.9, HBA 7, HBD 1, PSA 106.15, QED 0.45
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1nc2ccccc2s1
InChIKey: MNUVEXBEAVKSDR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.34, ALogP 4.9, HBA 5, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): CC(C)N1CCC(N2CCN(C/C=C/c3ccc(F)cc3)CC2CCO)CC1
InChIKey: SEUOSQLNDFAJHS-ONEGZZNKSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.56, ALogP 3.08, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(NC2CCCc3ccccc32)nc1)N1CCOCC1
InChIKey: AZYLNGSBJVSCNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.48, ALogP 2.59, HBA 5, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1)c1ccco1
InChIKey: SPVJXPRHVXLHNQ-SFHVURJKSA-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 354.45, ALogP 3.46, HBA 3, HBD 2, PSA 71.34, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(-c3ccccc3Cl)nc3ccccc32)c1
InChIKey: ZNTQPRNGJPOSCO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.89, ALogP 5.61, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1
InChIKey: SIUXLVOFORWKKN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 469.59, ALogP 0.98, HBA 9, HBD 3, PSA 146.54, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)NCCN(C)C)c(C)s1.Cl
InChIKey: NBGVGDFWDUDTQH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 262.4, ALogP 1.2, HBA 4, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cnc3ccccc3n2)cc1
InChIKey: AXKBNMHFGIKHEQ-VAWYXSNFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.43, ALogP 3.17, HBA 6, HBD 2, PSA 110.28, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(F)cc1
InChIKey: GSJJDDIAXMXTSI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.39, ALogP 3.34, HBA 5, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZHOKERRKGCYCHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.3, ALogP 3.05, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1
InChIKey: ZABKSKVXPBTHFF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.37, ALogP 3.96, HBA 4, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GYWDNVCGQOXZBI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.76, ALogP 3.1, HBA 4, HBD 2, PSA 100.92, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NC(C)C(=O)O)cc2)cc1
InChIKey: HKFAXEKNJUMEAI-XQNSMLJCSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 508.55, ALogP 3.12, HBA 6, HBD 3, PSA 138.87, QED 0.3
Compound (SMILES): CCCC(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C
InChIKey: GYIHBXUUZRAEMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.44, ALogP 3.81, HBA 5, HBD 2, PSA 80.05, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)NCC(OC)OC)c(C)n3n2)c1
InChIKey: BLRVMPURPRUJOC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.5, ALogP 2.09, HBA 9, HBD 1, PSA 109.1, QED 0.47
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccccc1)N1CCCCC1
InChIKey: QELFRBJVLDCBNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.45, ALogP 4.09, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CN(C(=O)COc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIKey: MAVXCASOTLOARK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.25, ALogP 1.47, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCCC2)n1
InChIKey: ROGKZJARZFRLPT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.37, ALogP 3.03, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: PLOLFTFTXWLIRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.7, ALogP 3.31, HBA 1, HBD 2, PSA 44.47, QED 0.63
Compound (SMILES): CN(C)c1oc(-c2ccccc2Cl)nc1C#N
InChIKey: HFRAYEALNRDZAA-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 247.69, ALogP 2.93, HBA 4, HBD 0, PSA 53.06, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)NCCN2CCOCC2)cc1
InChIKey: RXPKNRUSQFWLTL-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 305.38, ALogP 0.77, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): Cn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1
InChIKey: OHAZCUZWQKPKMK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.74, ALogP 1.59, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(CSc2ccccc2)cc1
InChIKey: PHPHZQHOHLKROD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.42, ALogP 4.63, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)c1
InChIKey: DYHBKJKGZMSMIP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 3.96, HBA 4, HBD 2, PSA 94.88, QED 0.71
Compound (SMILES): O=C(O)[C@@H]1Cc2ccccc2N1
InChIKey: QNRXNRGSOJZINA-QMMMGPOBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 163.18, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2OC)cc1
InChIKey: FZPHBDNLINCHPL-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 338.41, ALogP 3.21, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCCCC2
InChIKey: BLVXDJCPCWXDPU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.58, ALogP 4.76, HBA 6, HBD 1, PSA 89.57, QED 0.72
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(SCC(=O)NCC(=O)OCC)s1
InChIKey: UTJUECKQABKSFS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.54, ALogP 0.08, HBA 11, HBD 2, PSA 136.58, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NC3CC3)CC2)c(C)o1
InChIKey: QKAVKVGFBUSHMA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.47, ALogP 3.45, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): O=C(CN(CCCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1
InChIKey: VIHXFKZKQXPHRD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 487.58, ALogP 1.48, HBA 8, HBD 1, PSA 105.48, QED 0.54
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: XDKDUEJYRJCKTC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.34, ALogP 4.17, HBA 5, HBD 0, PSA 61.07, QED 0.62
Compound (SMILES): O=c1cccc2n1CC1CC2CN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1
InChIKey: YYBWDBNHQVNJJY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.58, ALogP 2.64, HBA 8, HBD 0, PSA 70.39, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(C)nn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIKey: FHNGOFQMXWQMON-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.34, ALogP 2.61, HBA 6, HBD 0, PSA 82.96, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1
InChIKey: IXNQFBWSIZNTPP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2390 nM (pChEMBL 5.622000217437744)
Descriptors: MW 384.5, ALogP 4.59, HBA 5, HBD 1, PSA 64.35, QED 0.48
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\NCCCn2ccnc2)C1=O
InChIKey: GWOZAFRPPCKELN-PKNBQFBNSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 303.32, ALogP 0.01, HBA 6, HBD 2, PSA 96.33, QED 0.32
Compound (SMILES): O=C1/C(=C\Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C(=O)N1c1cccc(Cl)c1
InChIKey: QPDYRUJDTQBTEZ-KQWNVCNZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 531.98, ALogP 4.57, HBA 7, HBD 2, PSA 121.36, QED 0.28