lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NN=C1C(=O)CC(C)(C)CC1=O
InChIKey: RGTXFOPIIAWNJT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 274.32, ALogP 2.42, HBA 5, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1)Nc1ccccc1Cl
InChIKey: AYOYWTKHJZTGNS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 448.91, ALogP 3.87, HBA 7, HBD 3, PSA 121.28, QED 0.37
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1Cl
InChIKey: VXEFVRXHVQLCES-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 359.84, ALogP 3.8, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NARKAWABJPASJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.39, ALogP 2.17, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1CCN(C(=O)Nc2ccccc2OC)CC1.O=C(O)C(=O)O
InChIKey: AVVNRHOMZMOKGN-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 = 39716.4 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.34, ALogP 1.86, HBA 3, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIKey: XHYKMAOYNZZGMU-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 375.43, ALogP 0.61, HBA 8, HBD 1, PSA 113.39, QED 0.61
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)NCc1ccccc1
InChIKey: OZDOUBOHEXMVBW-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 369.4, ALogP 2.48, HBA 6, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): N#CCCN1CCN(C2=NC(=O)C(=C3CCCCC3)S2)CC1
InChIKey: QFNZMFPHUCLURS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.45, ALogP 2.37, HBA 5, HBD 0, PSA 59.7, QED 0.73
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S
InChIKey: XBWYZBGGJKWPNL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.49, ALogP 2.44, HBA 5, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCOCC1
InChIKey: MNNIAFKQGVWLMJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.29, ALogP 1.22, HBA 6, HBD 0, PSA 73.14, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2C)c1
InChIKey: FANPCGKVNQLTBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.59, ALogP 3.33, HBA 6, HBD 1, PSA 78.41, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1-n1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccncc1
InChIKey: RYFFRNYJUZOTIH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.99, ALogP 5.04, HBA 6, HBD 0, PSA 63.91, QED 0.36
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1
InChIKey: PYDJMPCSRXGSBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.44, ALogP 2.81, HBA 6, HBD 2, PSA 80.03, QED 0.67
Compound (SMILES): CC(C1CC1)N(Cc1ccccc1)C(S)=Nc1cccc(C(F)(F)F)c1
InChIKey: WSVCHRPGKDEKFH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.46, ALogP 5.92, HBA 1, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): Cc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIKey: WTUOQLDPMLZYGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 4.76, HBA 5, HBD 0, PSA 59.23, QED 0.37
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1
InChIKey: SXCHLCWPBWMHCT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.49, ALogP 3.4, HBA 5, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): CCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: HANQQPWMPODWNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.01, HBA 4, HBD 2, PSA 65.46, QED 0.69
Compound (SMILES): CCOCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl
InChIKey: VYAKVEYTGCNAGW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.79, ALogP 3.57, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: MPAREXIMARHSPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.44, ALogP 4.17, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): CCN(C(=O)COC(=O)c1nc(O)nc(O)c1N)c1ccccc1
InChIKey: UZYHGPCXMSFTKE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.32, ALogP 0.68, HBA 8, HBD 3, PSA 138.87, QED 0.68
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3c(C)nc4c(-c5ccc(F)cc5)c(C)nn4c3C)cc2)CC1
InChIKey: OOFHPAUWHARUQQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.65, ALogP 5.17, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3cccc(C(C)=O)c3)c2c1
InChIKey: ISVPIQFBLRYHFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.51, ALogP 3.43, HBA 6, HBD 2, PSA 116.67, QED 0.54
Compound (SMILES): CCc1ccc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)c1
InChIKey: LRLFFVDSXUGEAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.5, ALogP 2.64, HBA 4, HBD 2, PSA 71.8, QED 0.23
Compound (SMILES): Cc1cc(C)nc(SSc2nc(C)cc(C)n2)n1
InChIKey: LCTFBIYMAQKHDI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.41, ALogP 3.3, HBA 6, HBD 0, PSA 51.56, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCc2cc3cccc(C)c3nc2O)cc1
InChIKey: DLYCJGIWRXDLGT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 323.35, ALogP 3.61, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3nncn3C)n(-c3ccccc3)n2)cc1C
InChIKey: ZABHTHXUKOMCQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.55, ALogP 4.32, HBA 7, HBD 1, PSA 77.63, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccccc1
InChIKey: KKAZJHZXAXDKTE-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 411.91, ALogP 5.43, HBA 4, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2F)CC1)Nc1ccc(Br)cc1
InChIKey: YZOWIGQIGQBXKU-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 420.28, ALogP 2.98, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): COCc1cc(C2SCC(=O)Nc3c2c(O)nn3C(C)C)ccc1OC
InChIKey: IGCVWDRDILSLHR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.47, ALogP 3.1, HBA 7, HBD 2, PSA 85.61, QED 0.83
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIKey: XTKQPAZINZWJOW-TWGQIWQCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.36, ALogP 2.13, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(Cl)cc3Cl)SC2)c1C
InChIKey: VFYZURXOKYQZCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.36, ALogP 4.98, HBA 6, HBD 1, PSA 50.91, QED 0.76
Compound (SMILES): CCCc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1
InChIKey: PMBJIUGNDMKQCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.44, ALogP 2.81, HBA 7, HBD 1, PSA 77.75, QED 0.7
Compound (SMILES): Cc1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: PVQBMRARXZDVQT-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 261.28, ALogP 1, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: CNGCUQBKKDGTFI-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 538.07, ALogP 4.12, HBA 5, HBD 1, PSA 84.94, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1
InChIKey: NNHDVIDOQWRRGF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.47, ALogP 3.38, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: GINHVMYHFYARMG-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 320.37, ALogP 3.29, HBA 6, HBD 1, PSA 98.02, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(-c3cccs3)noc2=O)c1
InChIKey: PFYCCWIFWCNYCP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.33, ALogP 2.62, HBA 6, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CSCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIKey: GULBYXPBXHDDPH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.92, ALogP 4.68, HBA 5, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CN(C)CCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIKey: SFEJLZAOEZUDOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.59, ALogP 3.94, HBA 6, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1ccccc1
InChIKey: DIZKGJBVNFKMRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.5, ALogP 3.26, HBA 7, HBD 0, PSA 77.32, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)/C=C/C(=O)N(c2ccccc2C)C(C(=O)NC2CCCC2)c2ccc(F)cc2)no1
InChIKey: STADBMLBAGWOSB-FOCLMDBBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.56, ALogP 4.76, HBA 5, HBD 2, PSA 104.54, QED 0.43
Compound (SMILES): O=C(NCCCCc1ccccc1)Nc1cccc(F)c1
InChIKey: RFBYKRYDAFKSBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.35, ALogP 3.97, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1.Cl
InChIKey: FIZWSDFJSFVALJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 542.77, ALogP 5.41, HBA 6, HBD 0, PSA 73.82, QED 0.34
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3CCCc4ccccc43)c2c1C
InChIKey: RIYCKRHBXUCEJX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.58, ALogP 5.26, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CC(c1ccccc1)CC2
InChIKey: ULKFNJBNISYXTB-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 230.34, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Oc1c(C(c2cccs2)N2CCN(c3cccc(Cl)c3)CC2)sc2ncnn12
InChIKey: WWBUDDQBJBLCOL-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 431.97, ALogP 4.12, HBA 8, HBD 1, PSA 56.9, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: HJYSOPCBZBOJHY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 3.09, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc(O)n3ncc(C(=O)NC4CCCC4)c3n2)CC1
InChIKey: CDXMGMHJHWWLOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.52, ALogP 3.22, HBA 7, HBD 2, PSA 109.06, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(c2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIKey: RKPWRCAGCHJAHG-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 411.5, ALogP 1.38, HBA 7, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): CSc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)cc1
InChIKey: IYBSHHORKOCFKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.65, ALogP 3.18, HBA 5, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CCOC(=O)c1nc(C)nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C
InChIKey: DZNLBJGIFDROCV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 491.42, ALogP 5.24, HBA 7, HBD 1, PSA 93.65, QED 0.3
Compound (SMILES): Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCC3)CC2)cc1
InChIKey: XIBLWRRYXMYQDA-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 382.56, ALogP 3.39, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc(-c2ccccc2C)n1
InChIKey: FTXIRFFYBDXICA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.41, ALogP 2.65, HBA 7, HBD 1, PSA 102.76, QED 0.53
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(OC)o2)C1
InChIKey: OBHLLGPLVKBBBI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 3.62, HBA 5, HBD 0, PSA 68.98, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(F)cc2)N2CCCCC2)cc1
InChIKey: GGFPAXGRZMKOGH-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 429.52, ALogP 3.13, HBA 7, HBD 0, PSA 80.98, QED 0.6
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)c1c[nH]c2ccccc12
InChIKey: GPYIJUKOWUHZIA-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 303.32, ALogP 2.76, HBA 4, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: VOGPWBLSNZXCNF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 2.31, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: IKNRTONYGCGHRA-POHAHGRESA-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 325.78, ALogP 1.47, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIKey: KGJXMWPXXOROQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.57, ALogP 2.06, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): O=C(COC(=O)c1cccnc1O)c1ccc(Cl)s1
InChIKey: JNUPPPRPLARWNY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.72, ALogP 2.54, HBA 6, HBD 1, PSA 76.49, QED 0.69
Compound (SMILES): O=S1(=O)C=C(SCc2ccc(Cl)c(Cl)c2)Nc2ccccc21
InChIKey: VPIQNUBBZKDYFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.3, ALogP 4.92, HBA 4, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCC(O)COc1ccc(Br)cc1
InChIKey: LVRMNOUHNUGIBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.28, ALogP 1.87, HBA 5, HBD 3, PSA 112.93, QED 0.59
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2ccccc2s1
InChIKey: VUGGOSSSTOOWQF-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 379.46, ALogP 1.28, HBA 7, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CSc2nnnn2C2CCCC2)no1
InChIKey: UTNNDCAPMCCNFN-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 308.37, ALogP 1.82, HBA 8, HBD 1, PSA 98.73, QED 0.84
Compound (SMILES): CN(C)C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LWHZPNRTHDMZNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.18, ALogP 1.11, HBA 7, HBD 0, PSA 149.73, QED 0.59
Compound (SMILES): COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3csc(C)n3)nnc12
InChIKey: PUBFXEBFXGYZDM-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 449.56, ALogP 4.16, HBA 9, HBD 0, PSA 74.31, QED 0.36
Compound (SMILES): NC1CCCCC1N/C=C1\C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIKey: NDAIJSNXWHOZRD-SDNWHVSQSA-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 374.42, ALogP 1.19, HBA 5, HBD 3, PSA 104.53, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1OC
InChIKey: RNSCVSLLNHGPKM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.56, ALogP 2.27, HBA 10, HBD 1, PSA 107.71, QED 0.55
Compound (SMILES): COC(=O)c1cc([N+](=O)[O-])c(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: BXZRVQBJBXCXSK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 293.2, ALogP 0.87, HBA 9, HBD 0, PSA 143.29, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)cc1
InChIKey: GMTGSELMBMYKMU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.43, ALogP 5.2, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XGXMFIRSODXAMM-RUDMXATFSA-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 346.77, ALogP 2.94, HBA 5, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2c(O)cc(Cl)cc21
InChIKey: LSDJYKNINCJROA-QPEQYQDCSA-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 331.87, ALogP 4.89, HBA 3, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CN(N)N=Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: LXOYMCCVLIFXLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.24, ALogP -1.24, HBA 8, HBD 2, PSA 126.66, QED 0.39
Compound (SMILES): CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: UFHRQHSRIANHJQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.37, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCCC1)OCO3
InChIKey: UAHJOHWQUNVFHQ-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 359.38, ALogP 2.11, HBA 6, HBD 2, PSA 92.89, QED 0.79
Compound (SMILES): N#CC(C#N)=Cc1ccccc1OCc1ccccc1
InChIKey: BWYIIZNDFIYJKR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.3, ALogP 3.7, HBA 3, HBD 0, PSA 56.81, QED 0.79
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1
InChIKey: BEYGANIWMHXXHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.51, ALogP 3.29, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): CC(C)N=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: FFGRYKWOECJZEZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.41, ALogP 3.7, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1
InChIKey: SPNGPTSMYKNKSC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.39, ALogP 3.16, HBA 5, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Cl)cc1.[Br-]
InChIKey: SHQIDGRNOSPLQF-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.36, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: QQRMMZHERYLEBF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.43, ALogP 2.09, HBA 7, HBD 2, PSA 98.36, QED 0.72
Compound (SMILES): CC12CCC(=O)N1C(C(=O)NCCc1ccccc1)CS2
InChIKey: JPUKKPLTRQZUTE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.41, ALogP 1.8, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1c(Cl)cc(C(=O)NN)cc1Cl
InChIKey: AILWISDLOFOZHA-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 235.07, ALogP 1.61, HBA 3, HBD 2, PSA 64.35, QED 0.46
Compound (SMILES): Nc1nn2cc(-c3ccc(Br)cc3)nc2c2ccccc12
InChIKey: ILCFXOKVYROPRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.2, ALogP 3.89, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1
InChIKey: MJQHCKOMFMGCQG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C
InChIKey: GIWNUPQCWAXXQL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.43, ALogP 4.95, HBA 5, HBD 1, PSA 71.78, QED 0.39
Compound (SMILES): COc1cc(CO)cc(Br)c1OCC(=O)O
InChIKey: VJXXDNCSRIIQSG-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 291.1, ALogP 1.41, HBA 4, HBD 2, PSA 75.99, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIKey: XLIOCJKKAUUERE-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 442.52, ALogP 2.49, HBA 7, HBD 2, PSA 114.19, QED 0.43
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIKey: GOUYYZGGLRRORJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 513.96, ALogP 3.77, HBA 6, HBD 2, PSA 121.88, QED 0.46