lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)N(CCc1ccccc1)CCc1ccccc1)c1ccco1
InChIKey: NYPGCPUFBDMIEH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.5, ALogP 4.08, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): O=C1OC(C(=O)Nc2nccs2)Cc2ccccc21
InChIKey: CTUFWTXJHOXANJ-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 274.3, ALogP 1.86, HBA 5, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): CCNc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIKey: XHPPCBQLLJSWEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.81, ALogP 3.15, HBA 6, HBD 2, PSA 110.57, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cccnc2n1
InChIKey: SNLMOXFUCILIPL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N
InChIKey: MQSMNFPBYMXFMN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.75, ALogP 1.51, HBA 7, HBD 2, PSA 124.13, QED 0.65
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O
InChIKey: NFRKAGPQLLIMCH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.55, ALogP 1.96, HBA 8, HBD 2, PSA 152.4, QED 0.41
Compound (SMILES): N#Cc1c(O)nc2c(c1-c1ccc(F)cc1)COc1ccccc1-2
InChIKey: VKTTZYDUPPEKOB-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 318.31, ALogP 4.02, HBA 4, HBD 1, PSA 66.14, QED 0.74
Compound (SMILES): CCCCN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIKey: WSBQHMRFAISJPP-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.45, ALogP 2.3, HBA 6, HBD 1, PSA 80.37, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIKey: YVMZCXZPBPJQET-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.31, ALogP 4.57, HBA 5, HBD 0, PSA 76.3, QED 0.61
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(C)o1
InChIKey: AZELFTLTHYIUDI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.53, ALogP 3.24, HBA 7, HBD 2, PSA 116.08, QED 0.44
Compound (SMILES): Fc1ccccc1N=C(S)NCc1ccccc1
InChIKey: OXKDJKJWFSTETA-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 260.34, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIKey: FXJPCOOIORFZSQ-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 388.43, ALogP 2.82, HBA 7, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): COC(=O)C(NC(=O)c1ccco1)(Nc1cc(C)ccn1)C(F)(F)F
InChIKey: XJARYFXDODNNFG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.29, ALogP 2.26, HBA 6, HBD 2, PSA 93.46, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2[nH]c(O)nc2c1
InChIKey: SIUKICZKDVMRTC-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 440.46, ALogP 3.77, HBA 5, HBD 4, PSA 124.18, QED 0.38
Compound (SMILES): COCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: NADRPEIWAINTIT-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 293.3, ALogP 1.67, HBA 7, HBD 1, PSA 82.57, QED 0.92
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCCCC2)CC1)N1CCCCC1
InChIKey: DAHJDBUTNKDBAG-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 343.49, ALogP 1.44, HBA 3, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): Oc1ccc(N2Cc3ccccc3C2)cc1
InChIKey: DFNOLMHJSPCGNX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.26, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC(NC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: SQIHOUMNYUKHSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.43, ALogP 2.97, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccoc2)C1
InChIKey: QMBGRQOLJHIGCP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.43, ALogP 3.62, HBA 4, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): O=[As](O)(c1ccc(O)cc1)c1ccccc1O
InChIKey: LYLOLQCNEFADIQ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.14
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl
InChIKey: KPDRYBKSBCXBPP-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 530.44, ALogP 5.32, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2)o1
InChIKey: ZOOAYZKCGLVUPH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 347.43, ALogP 4.36, HBA 3, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CCl)c2ccccc21
InChIKey: BBTOCXSDAYZGJM-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 249.74, ALogP 3.45, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2
InChIKey: OFCOQOUNYWWMDJ-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 492.62, ALogP 4.31, HBA 7, HBD 2, PSA 106.22, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br
InChIKey: DSQXFDPDIGRXFE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.2, ALogP 4.19, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: ULJCZWDQKOAOPP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.77, ALogP 4.52, HBA 4, HBD 0, PSA 58.95, QED 0.7
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)N2CCC(C)CC2)c1C(=O)N1CCCC1
InChIKey: DMGXDTPPMINMEW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.49, ALogP 2.29, HBA 3, HBD 1, PSA 73.48, QED 0.91
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1ccccc1Br
InChIKey: WCAUWKAGWKTJSX-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 380.27, ALogP 3.31, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CCc3ccccc32)ccc1C
InChIKey: ZOIXWQTVJAZPNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.56, ALogP 3.42, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1
InChIKey: JXEBNSIBBHSARS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.33, ALogP 3.16, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): NC(=O)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O
InChIKey: STECAFZVRSPNDQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.74, ALogP 3.14, HBA 3, HBD 1, PSA 73.3, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)cc1
InChIKey: RBGISUGSPLTBAA-GRSHGNNSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 500.07, ALogP 5.54, HBA 6, HBD 1, PSA 62.3, QED 0.36
Compound (SMILES): CCCCCC(O)(CCN1CCCCC1)c1ccc(OCC)cc1.Cl
InChIKey: DHXYTGMMKSNVIG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 333.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1Cl
InChIKey: MDTDJDDJLUKRIA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.98, ALogP 3.54, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)N1CCOCC1
InChIKey: LAPARRLKIPFHNV-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 331.37, ALogP -0.01, HBA 8, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(C)cc3c2=O)C2=C(O)CCCC2=N1
InChIKey: NCODQBRTUJNSGU-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 449.5, ALogP 4.63, HBA 7, HBD 1, PSA 98.33, QED 0.68
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccc(F)cc1
InChIKey: OUOHEZSJEYLWOA-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 378.41, ALogP 3.25, HBA 7, HBD 2, PSA 97.12, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIKey: MMHXOFXJNXBBIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.34, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2c(F)cccc2F)n1Cc1ccccc1)N(C)C
InChIKey: IOEWFFONHMBPLT-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 445.54, ALogP 4.35, HBA 6, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)C2CCCN(Cc3ccon3)C2)cc1
InChIKey: DUOVSWSCNLLFBM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.44, ALogP 4.07, HBA 4, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(Cc3ccc(F)cc3)c(O)nn2)cc1
InChIKey: ZUAPASJEXTUMDB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.33, ALogP 3.89, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2
InChIKey: BYQHYSHNJAVAHY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.77, ALogP 3.85, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: ZWWPGVMOTWDFNM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9030 nM (pChEMBL 5.044000148773193)
Descriptors: MW 447.94, ALogP 2.86, HBA 5, HBD 1, PSA 88.48, QED 0.63
Compound (SMILES): Nc1ccccc1SCc1ccccc1
InChIKey: YOLYJTSQMGIQOP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.32, ALogP 3.56, HBA 2, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): O=C(NCCCN1CCOCC1)C1CCC(=O)N1CCc1ccccc1
InChIKey: WYJKXPQUAMCLLK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.47, ALogP 1.06, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: ZTYIJDOUCJVFIT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.42, ALogP 3.17, HBA 7, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): CC(C)CNc1oc(-c2ccco2)nc1C#N
InChIKey: BKIYHPLGWRYPBO-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 231.25, ALogP 2.87, HBA 5, HBD 1, PSA 74.99, QED 0.88
Compound (SMILES): O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1cc(Cl)ccc1Cl
InChIKey: DYCQUAOZXPKXNF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 102.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 407.32, ALogP 4.97, HBA 3, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCN(CCO)CC2)n1C
InChIKey: NSAQNGFORNKPIA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.39, ALogP -0.89, HBA 7, HBD 1, PSA 92.08, QED 0.7
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2
InChIKey: CRDBPHZCALAKKF-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 417.51, ALogP 5.17, HBA 4, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: FUCNWXFQNWTPEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 413.84, ALogP 2.52, HBA 6, HBD 1, PSA 118.85, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(NCCc2ccccc2)c(Br)c1
InChIKey: LOECHHCMYRUQIB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.17, ALogP 4.01, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCOCC3)C2=O)c1
InChIKey: JCXLGPXUXUJQLW-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 274.32, ALogP 0.96, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): c1ccc2[nH]c(CCNC3CCCCC3)nc2c1
InChIKey: ZXBBTVAVSUXKMK-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 243.35, ALogP 3.03, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C
InChIKey: NCVVSRNYOALEEL-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 390.48, ALogP 4.53, HBA 3, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(SC)cc1OC
InChIKey: HTZRUGKNERLXJU-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 340.4, ALogP 1.81, HBA 6, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): NNc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: HJXKJGDGWPGQCK-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 256.33, ALogP 0.54, HBA 5, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): CCSC(=O)Cl
InChIKey: QCMHWZUFWLOOGI-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 124.59, ALogP 2.1, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CCn1cc(C(=O)Nc2ncccc2O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: RURYONQFSLEZTE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 505.51, ALogP 3.07, HBA 8, HBD 2, PSA 120.91, QED 0.43
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: GNILPEGRZLABIC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.86, ALogP 3.65, HBA 9, HBD 0, PSA 99.59, QED 0.35
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1ccco1
InChIKey: OJZKQLYGRMJTDC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.53, ALogP 4.05, HBA 4, HBD 2, PSA 62.99, QED 0.25
Compound (SMILES): Br.CC1CN(CC(=O)c2ccccc2Cl)CC(C)O1
InChIKey: CRJJSRLNSGEEFR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.76, ALogP 2.63, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1
InChIKey: PVSXKQKEFZABHD-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 309.32, ALogP 3.12, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(-n2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: RBEMCVCXVGMREI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.33, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)C2c2ccc(Cl)cc2)no1
InChIKey: MSFQDBGUEJNJAY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.8, ALogP 4.56, HBA 5, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1
InChIKey: XMRXWDVHHPOPJX-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 304.37, ALogP 3.54, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Clc1ccccc1CN(Cc1ccccc1)c1[nH]cnc2ncnc1-2
InChIKey: BVXQOOHENWQFFB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.82, ALogP 4.16, HBA 4, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1Cl
InChIKey: QSLQAUHGKCUUDS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 478.01, ALogP 3.1, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LIAPRXRFGAXEKK-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 453.27, ALogP 2.07, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCCCC3)ccc21
InChIKey: GRLRRRSNDWCBML-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 355.53, ALogP 4.27, HBA 3, HBD 1, PSA 37.27, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: ZAVCFDSVXJEOPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.52, ALogP 3.85, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): CC(C)Cn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIKey: UBFYPLVHRWEGLL-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 365.44, ALogP 2.74, HBA 6, HBD 1, PSA 96.47, QED 0.75
Compound (SMILES): CCN1CCCC(NC(=O)c2scc3c2CCCC3)C1
InChIKey: RHIXRBZSWUWWFN-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 292.45, ALogP 2.84, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1
InChIKey: LKLOFDVJENKKDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.34, ALogP 0.74, HBA 5, HBD 4, PSA 103.35, QED 0.48
Compound (SMILES): COc1ccc(C)cc1N(C(=O)COc1cccc(F)c1)c1nc2ccccc2s1
InChIKey: JKRBQWQOTRHYAW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.48, ALogP 5.5, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)cc1
InChIKey: NCVZHTDJVJFWBH-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 353.49, ALogP 3.59, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: WCTKCLAEBREPFG-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 348.38, ALogP 2.22, HBA 5, HBD 2, PSA 93.73, QED 0.88
Compound (SMILES): CN1CCN(N=C(S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: RHJSEMSIQFSGJZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.47, ALogP 3.34, HBA 4, HBD 2, PSA 40.1, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1
InChIKey: MZKYQNFJYODNAV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.64, ALogP 5.29, HBA 8, HBD 1, PSA 90.52, QED 0.23
Compound (SMILES): C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3
InChIKey: RBTURZSCIGSYAQ-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 401.56, ALogP 4.81, HBA 7, HBD 0, PSA 60.92, QED 0.27
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1
InChIKey: FDLYLYRMFNHKGB-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 266.35, ALogP 2.17, HBA 4, HBD 0, PSA 43.16, QED 0.79
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCCCC1C
InChIKey: RCKITQMOQFLRBI-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 298.43, ALogP 3.33, HBA 4, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: FJDOFMDFSCCNQA-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.38, ALogP 4.3, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC2(CC1)OCCO2
InChIKey: BKYIDXPHTGPAKD-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 355.39, ALogP 1.28, HBA 6, HBD 0, PSA 73.66, QED 0.83
Compound (SMILES): O=C(NCCCN1CCOCC1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
InChIKey: PZKNRUQPGZBTKW-SILNSSARSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 394.48, ALogP 1.69, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1ccc2nc3c(O)n(Cc4ccccn4)cnc-3c2c1
InChIKey: IUEAVFMJJDCZHE-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 290.33, ALogP 2.99, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)nc32)cc1
InChIKey: JJEJRDIVSZHGQW-DTQAZKPQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.59, ALogP 3.46, HBA 8, HBD 1, PSA 114.1, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3coc(=O)c(Br)c3)ccc21
InChIKey: DDIHSEVDUSGBGE-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.26, ALogP 4.78, HBA 4, HBD 1, PSA 64.24, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccncc3)ccc2N2CCOCC2)cc1
InChIKey: WZWNAPDZEHDBQJ-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 468.54, ALogP 2.98, HBA 7, HBD 2, PSA 109.86, QED 0.55
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DPQAMIPNGRRZSD-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 334.44, ALogP 5.07, HBA 2, HBD 2, PSA 33.29, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)NC1CCCCC1
InChIKey: OOAFBZIRZNUNQV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.33, ALogP 2.82, HBA 1, HBD 2, PSA 41.13, QED 0.83