lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)C(=O)c1cc(C)n(-c2ccc(N3CCOCC3)c(Cl)c2)c1C
InChIKey: QGPQEQZVIBCJNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.86, ALogP 2.51, HBA 5, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): CCc1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: LHNYWSRMGHEAPA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 0.03, HBA 9, HBD 1, PSA 122.62, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCCCC2)c1.Cl
InChIKey: DGQPCOPJAUSOJP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.35, ALogP 2.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCc1ccc(OCc2nnc(S)n2C(C)CCCC(C)C)cc1
InChIKey: GCWFBJNERWTBLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.53, ALogP 5.1, HBA 5, HBD 1, PSA 39.94, QED 0.64
Compound (SMILES): CSc1nc2nc(C)c(C/C=C/c3ccccc3)c(O)n2n1
InChIKey: QXTNZQXHZDHIJW-RMKNXTFCSA-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 312.4, ALogP 3.12, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIKey: PIKZIAALGMMOKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.8, ALogP 2.48, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])o1
InChIKey: LBAWXTJNRZSULI-SNAWJCMRSA-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 = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 288.22, ALogP 2.99, HBA 6, HBD 0, PSA 116.49, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc(C)cs2)cc1
InChIKey: LHCHOSOOMQUOLT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.43, ALogP 2.87, HBA 5, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: NEVMOMRLRQYLOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data. (Class of assay: confirmatory) [Related pubchem assays: 2162 (confirmatory and SAR 12hLO data), 1452 (primary qHTS assay for 12hLO), 2163, 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.87, ALogP 4.92, HBA 6, HBD 2, PSA 84.98, QED 0.49
Compound (SMILES): CCCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIKey: YSGIOGYRVWQLRA-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 322.45, ALogP 2.84, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1
InChIKey: QUBRRWGAYCXDLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.42, ALogP 1.51, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1
InChIKey: LYGMBBPEHSAVAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 322.43, ALogP 1.67, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(CCCN1C(=O)CCC1=O)Nc1ccccc1F
InChIKey: VXAPHESDQSXXGU-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 278.28, ALogP 1.69, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1
InChIKey: RREBBBMVYHNOHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.54, ALogP 4.55, HBA 8, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): CSc1nc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)cs1
InChIKey: IHSCQTJCTGXJTE-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 380.92, ALogP 4.25, HBA 5, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccccc4Cl)n3)ccc2O1
InChIKey: DBAYPVSQVQBANT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.9, ALogP 4.54, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZYEPRALESRWPEV-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 401.51, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: BJJUETIRJVEVLQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.35, ALogP 2.61, HBA 8, HBD 2, PSA 135.66, QED 0.52
Compound (SMILES): O=c1cc(CN2CCOCC2)c2ccc(O)c(O)c2o1
InChIKey: WFFWTCOFBHFVQK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.28, ALogP 1.04, HBA 6, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1Cl
InChIKey: FLRUKKFNCPZANW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.8, ALogP 3.67, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cc1ccc(C(C#N)c2ccc(Cl)nn2)cc1
InChIKey: BSXPVUKZVCIWHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.7, ALogP 3.09, HBA 3, HBD 0, PSA 49.57, QED 0.81
Compound (SMILES): O=C(OC(C(=O)NCc1cccs1)c1ccccc1F)c1ccco1
InChIKey: SAZMMYOHFUCBND-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 359.38, ALogP 3.69, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CCCc1cc(O)nc2nnc(SCC(=O)NC3CCCC3)n12
InChIKey: MHJVJSOYJPALNE-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 335.43, ALogP 1.93, HBA 7, HBD 2, PSA 92.41, QED 0.78
Compound (SMILES): O=C(C[n+]1cccc(Br)c1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIKey: XKJXQDMFLQXQOD-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2827.57 nM (pChEMBL 5.548999786376953)
Descriptors: MW 353.24, ALogP 4.29, HBA 1, HBD 0, PSA 20.95, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIKey: DUYAXVBOOQOMAS-DHDCSXOGSA-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 444.49, ALogP 4.28, HBA 5, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1
InChIKey: NIKOGSHEFBGJHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.37, ALogP 4.17, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): Cc1ccc(OCCCCNC(C)(C)C)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: AROMOFGCRNHEJZ-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 280.37, ALogP 3.45, HBA 4, HBD 1, PSA 64.4, QED 0.47
Compound (SMILES): COc1cc(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc(OC)c1OC
InChIKey: GDPQUMPAGVPQJD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.82, ALogP 3.35, HBA 7, HBD 1, PSA 95.71, QED 0.65
Compound (SMILES): Cn1cc(CNC(=O)/C=C/c2ccc(Cl)cc2)cn1
InChIKey: GRSWHYLIJHTNJZ-QPJJXVBHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 275.74, ALogP 2.4, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1
InChIKey: HDLYAJNTICOURW-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 393.45, ALogP 1.67, HBA 7, HBD 1, PSA 116.57, QED 0.75
Compound (SMILES): NCCCC[C@H]1CN=C(S)N1CCc1cccc(F)c1
InChIKey: ZEYIQFJVSAAJAX-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.43, ALogP 2.47, HBA 3, HBD 2, PSA 41.62, QED 0.6
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2ccccc2n1
InChIKey: DLKGXQSZVJWVQO-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 276.34, ALogP 3.47, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CC1CCCC(C)N1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: HTWYQVHORCWRNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.48, ALogP 3.16, HBA 4, HBD 1, PSA 79.62, QED 0.87
Compound (SMILES): COc1ccccc1CNCc1cccc(Oc2ccccc2)c1
InChIKey: FEESTXNBKXTNFS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.4, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): CCC1(C)SC(NC(C)=O)=NN1C(C)=O
InChIKey: PWUZHZMXNABGDB-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 229.31, ALogP 1.11, HBA 4, HBD 1, PSA 61.77, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCN(C)C.O=C(O)C(=O)O
InChIKey: BHAPYBVPAFEOHV-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 225.29, ALogP 1.64, HBA 4, HBD 0, PSA 30.93, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F
InChIKey: JAKXATYCTBXDEU-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 352.39, ALogP 1.87, HBA 4, HBD 0, PSA 70.83, QED 0.85
Compound (SMILES): COc1ccccc1-c1coc2cc(OC(=O)/C=C/c3ccccc3)ccc2c1=O
InChIKey: OZCAXZMVWODLMH-SDNWHVSQSA-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 398.41, ALogP 5.09, HBA 5, HBD 0, PSA 65.74, QED 0.27
Compound (SMILES): CCOc1ncccc1C(=O)Nc1cccc(-c2nc3cccnc3s2)c1
InChIKey: IIALDCPHXOECHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.44, ALogP 4.4, HBA 6, HBD 1, PSA 77, QED 0.56
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VOOMMJCTBRLAAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 350.4, ALogP 1.9, HBA 8, HBD 2, PSA 98.5, QED 0.77
Compound (SMILES): CC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: FARKEGJTZODMRM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.4, ALogP 2.21, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)c2C#N)C1
InChIKey: FCCXHPNFLCAIJK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.54, ALogP 5.08, HBA 7, HBD 1, PSA 96.49, QED 0.55
Compound (SMILES): O=C(CN1CCOCC1)Nc1ncc(Cc2cccc3ccccc23)s1
InChIKey: URFOMMQMHUNNEW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.47, ALogP 3.16, HBA 5, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCC(C)C2
InChIKey: AEJDIEOPYHWEPH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.64, ALogP 2.6, HBA 7, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)Nc2cc(C)on2)cc2c(=O)n3ccccc3nc21
InChIKey: URCGZLHLMCOMSH-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 422.45, ALogP 2.1, HBA 9, HBD 2, PSA 127.51, QED 0.35
Compound (SMILES): CCCOC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: HAJFVFKXGAEAOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.24, ALogP 1.74, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RXUODGUHFUWEGU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.14, HBA 8, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(S)=Nc2ccccc2)CC1
InChIKey: FMVMICHBMWFDDQ-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 327.45, ALogP 3.43, HBA 3, HBD 1, PSA 28.07, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl
InChIKey: PESIIBWYOIWVIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.68, ALogP 3.43, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): CN1CCC(=NNC(=O)C(=O)Nc2ccccc2F)CC1
InChIKey: GKBWLFDCKAFCKO-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 292.31, ALogP 0.96, HBA 4, HBD 2, PSA 73.8, QED 0.63
Compound (SMILES): Cc1c(C(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)oc2ccccc12
InChIKey: OLBVWNMQVFFHJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.91, ALogP 4.22, HBA 4, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC
InChIKey: WDWRZXSRWCFCKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.52, ALogP 2.84, HBA 8, HBD 1, PSA 100.27, QED 0.45
Compound (SMILES): CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIKey: FNGFWHTUROHNOF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.42, ALogP 2.35, HBA 7, HBD 0, PSA 52.71, QED 0.69
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3ccc(C)cc3c2C)N2CCOCC2)cc1
InChIKey: YNRAQVGRIBVPMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.5, ALogP 3.86, HBA 5, HBD 1, PSA 63.94, QED 0.67
Compound (SMILES): C=C(C)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1
InChIKey: QJAVYBQYZUGISD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.86, ALogP 3.82, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): COc1ccc2cc(-c3[nH]ncc3CN3C[C@@H]4CCC[C@H]3C4)ccc2c1
InChIKey: FNSSPPXCRYEEGG-QRWLVFNGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIKey: FIDHBYQKLOEZPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.71, ALogP 2.77, HBA 6, HBD 1, PSA 94.94, QED 0.53
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1ccccc1F
InChIKey: OWLWPTQCZIUZLV-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 312.37, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CN1C(=O)S/C(=C/Nc2ccc(Br)cc2)C1=O
InChIKey: NADZSSOKFQALQP-RMKNXTFCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.18, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: MDMGFFNYPHLZDG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.46, ALogP 2.72, HBA 4, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)c2cccs2)c(C)c1
InChIKey: JEHXXULPAFQKFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.47, ALogP 3.62, HBA 7, HBD 0, PSA 60.67, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)cc1Cl
InChIKey: SUGNGXSFLLJDBU-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.05, ALogP 5.16, HBA 6, HBD 1, PSA 101.74, QED 0.45
Compound (SMILES): Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: LDUINRXGQZXMPV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 531.64, ALogP 2.7, HBA 9, HBD 3, PSA 144.36, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1
InChIKey: WPTJAOOOLOMCIQ-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 339.4, ALogP 3.92, HBA 5, HBD 1, PSA 71.54, QED 0.58
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc3ccccc3o2)CC1
InChIKey: MEYSKBPEWGMQLO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 496.63, ALogP 4, HBA 6, HBD 1, PSA 86.1, QED 0.56
Compound (SMILES): CC(=O)c1sc(NC(=O)CCOc2ccccc2)nc1C
InChIKey: OSARTZRLCUWYBB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.37, ALogP 3.06, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): COc1cccc(CSc2nc3ccccc3[nH]2)c1
InChIKey: LAWRJWNPRQNQIW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)Cc1ccccc1
InChIKey: MMTCWPHIHVTXLQ-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 335.41, ALogP 3.72, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccco3)n2N)cc1
InChIKey: UDYCRAAARLUHJE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.36, ALogP 2.85, HBA 6, HBD 1, PSA 69.87, QED 0.59
Compound (SMILES): N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIKey: HSYQDFBBIQXQIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.46, ALogP 3.27, HBA 7, HBD 1, PSA 123.96, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F
InChIKey: DEXUHMPNCMNBQR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.28, ALogP 1.2, HBA 5, HBD 1, PSA 59.81, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)nc1
InChIKey: GPTZJXYAFZJEQE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.77, ALogP 2.87, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1
InChIKey: UAIKPQWVURFPSH-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 440.57, ALogP 4.66, HBA 7, HBD 0, PSA 77.32, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: JXTPJDDICSTXJX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.83, ALogP 11.95, HBA 0, HBD 0, PSA 0, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cn1
InChIKey: ZJASLMGSQHTLSP-VMPITWQZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.15, ALogP 4.04, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)s2)cc1
InChIKey: PWLCFUUHIYXWDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 544.73, ALogP 5.48, HBA 8, HBD 2, PSA 84.31, QED 0.26
Compound (SMILES): Brc1[nH]nc2ccccc12
InChIKey: HTKXRTUKPXEALT-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 197.04, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1
InChIKey: PVZYFYJNVCBITH-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 409.56, ALogP 4.86, HBA 5, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(C)=O)C2=O)ccc1OC(=O)c1ccco1
InChIKey: RIYGZRKFEJPEDN-DHDCSXOGSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.45, ALogP 2.76, HBA 8, HBD 1, PSA 98.08, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1Cl
InChIKey: YOPXPOBPFQRDLW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.78, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIKey: VUTPEEXQBOYKOL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.37, ALogP 3.46, HBA 5, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: VGQDMFHKWQZWEW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 404.49, ALogP 3.15, HBA 6, HBD 1, PSA 105.4, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)cc1
InChIKey: PXDKXEKFRTZOLQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 381.43, ALogP 4.06, HBA 6, HBD 0, PSA 81.6, QED 0.66
Compound (SMILES): CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1
InChIKey: NHUPHSLWTIFEJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.53, ALogP 4.88, HBA 5, HBD 0, PSA 56.89, QED 0.35
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)c1
InChIKey: JATUPMFTICWSCL-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 522.49, ALogP 4.47, HBA 8, HBD 1, PSA 95.45, QED 0.37
Compound (SMILES): CCCC(=O)Nc1c(C)n[nH]c1C
InChIKey: YCTQOGOFEYWARP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 181.24, ALogP 1.77, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1OC
InChIKey: HDJOQOBTHSPNPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.3, ALogP 3.03, HBA 6, HBD 0, PSA 74.97, QED 0.42
Compound (SMILES): CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: FCUMDOBUJVHWIM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.42, ALogP 2.97, HBA 6, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1OC
InChIKey: GOEGRCUUJOUKGK-FNORWQNLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.36, ALogP 1.49, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1OC
InChIKey: MNHQVSWQTIPJII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.77, ALogP 4, HBA 5, HBD 0, PSA 57.38, QED 0.71