lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCC1CC(OC(=O)CCN1CCCC1)C2
InChIKey: BWPRWNIQEYRCRX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.38, ALogP 1.64, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CC(C)C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1
InChIKey: BDTBSNUVBUAJOE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.53, ALogP 4.45, HBA 7, HBD 0, PSA 84.66, QED 0.47
Compound (SMILES): O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCOCC1
InChIKey: OCYYWNJKCVDEGT-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 453.55, ALogP 3.66, HBA 8, HBD 0, PSA 77.57, QED 0.34
Compound (SMILES): Cc1n[nH]c(SCC(=O)NC2CCCCC2)c1[N+](=O)[O-]
InChIKey: DQJKEBMTNDVYNT-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 298.37, ALogP 2.17, HBA 5, HBD 2, PSA 100.92, QED 0.49
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(N2CCOCC2)cc1
InChIKey: ACPXJRNGOQHHFF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.55, ALogP 4.23, HBA 7, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIKey: SRBLVPGKFHTEFV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.51, ALogP 4.74, HBA 4, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: TWISERKDGSNUJB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.56, ALogP 2.56, HBA 5, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: RFUDUKNTHZWRHH-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 314.41, ALogP 3.6, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(CC(O)COC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZONQYRORPCQYGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 468.54, ALogP 4.26, HBA 5, HBD 1, PSA 45.17, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1
InChIKey: FJEMNXBMAORPGX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 4.13, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccco3)c3nnnn3c2c1
InChIKey: ZMYYBNICWJAKOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.4, ALogP 3.61, HBA 7, HBD 0, PSA 89.67, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4cc(C)nc(C)c4)CC3)c(C)o2)c2ccccc12
InChIKey: UXAAYSJSLOREOB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.56, ALogP 5.15, HBA 6, HBD 0, PSA 54.63, QED 0.43
Compound (SMILES): Cc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIKey: TXEZIOPWRJLNTP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 486.64, ALogP 4.63, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1
InChIKey: KBMDZJYIVZXLIC-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 374.42, ALogP 3.32, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccc(F)cc1
InChIKey: ZKLAOHLFRPXKBS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.81, ALogP 5.56, HBA 3, HBD 0, PSA 36.68, QED 0.63
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-]
InChIKey: LXHKUAHSZABVOP-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 354.35, ALogP 3.46, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(N)=O)c(C)c1
InChIKey: KAMSEEBSWYPPNW-JTQLQIEISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.32, ALogP 0.84, HBA 4, HBD 3, PSA 110.52, QED 0.7
Compound (SMILES): O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1cccs1
InChIKey: RJIXGGZPULLIRV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.55, ALogP 4.02, HBA 7, HBD 1, PSA 89.02, QED 0.5
Compound (SMILES): COc1ccc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)cc1
InChIKey: VIAFHOBTJRDQEJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.36, ALogP 3.36, HBA 6, HBD 1, PSA 72.14, QED 0.77
Compound (SMILES): Cc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIKey: GJQRSVANRABPSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.4, ALogP 3.18, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCc2sccc2C1
InChIKey: KLCGGIXYWABPKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.84, ALogP 4.31, HBA 5, HBD 0, PSA 55.57, QED 0.66
Compound (SMILES): Cc1ccc(NC2CC(C)NC(S)=N2)cc1
InChIKey: DTYOZCJJILFVHX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.36, ALogP 2.4, HBA 3, HBD 3, PSA 36.42, QED 0.69
Compound (SMILES): O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: RYCSGHFUAYDPSJ-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 358.42, ALogP 2.68, HBA 5, HBD 0, PSA 76.04, QED 0.62
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc2c(c1)OCO2
InChIKey: UFCYGELOJNKDTC-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 380.43, ALogP 3.52, HBA 7, HBD 1, PSA 75.52, QED 0.88
Compound (SMILES): COc1ccc(N(Cc2ccccc2)C(=O)CSc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: TZTLJOJMAUVBBM-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 486.56, ALogP 4.2, HBA 9, HBD 0, PSA 99.17, QED 0.29
Compound (SMILES): CC(C)CC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: CKMNSLDZNGQQFK-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 367.88, ALogP 5.45, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): CC1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1
InChIKey: GACJVTSEBDZYEC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.45, ALogP 2.63, HBA 4, HBD 1, PSA 79.62, QED 0.89
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc(C(C)C)n1
InChIKey: WJYPJPLKCNDNSN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.47, ALogP 4.5, HBA 5, HBD 1, PSA 73.34, QED 0.61
Compound (SMILES): O=C(/C=C\Nc1ccc(Br)cc1)c1cccnc1
InChIKey: ZKPKNTKTHJRQCF-CLFYSBASSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.16, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccccc2)nc(C)n1
InChIKey: WYWUZVXNFJIOET-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.36, ALogP 2.82, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
InChIKey: RFDUVNNBANCJEZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.42, ALogP 1.95, HBA 7, HBD 2, PSA 110.91, QED 0.72
Compound (SMILES): O=C(Nc1ccccn1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: PCZGDUYZOAFJDV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 341.37, ALogP 3.58, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1cc(N)n(-c2nc(-c3cccnc3)nc3ccccc23)n1
InChIKey: KBSMTXBDBDYBCR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.34, ALogP 2.77, HBA 6, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)Oc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: CTORICRYYYQTGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.81, ALogP 3.14, HBA 6, HBD 0, PSA 106.82, QED 0.44
Compound (SMILES): CCc1nc(C)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: OAHOGGFADQVYER-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 299.41, ALogP 4.07, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1
InChIKey: UWHBTBJZGWVSMA-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 399.43, ALogP 1.99, HBA 6, HBD 2, PSA 128.45, QED 0.63
Compound (SMILES): C1COCCO1.O=C(Nc1cccc2ccccc12)C(=O)C1C(=O)Nc2ccccc21
InChIKey: DQSZMHDHWDSZQV-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 418.45
Compound (SMILES): Cc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C
InChIKey: XRABOVXYTPESFJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.66, ALogP 3.95, HBA 8, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: KZEUTKQNAREPMT-MKXGPGLRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.3, ALogP 3.35, HBA 5, HBD 1, PSA 82.08, QED 0.72
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: AMFGQWLCXZYASX-BQYQJAHWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.32, ALogP 1.39, HBA 6, HBD 2, PSA 127.64, QED 0.35
Compound (SMILES): O=C1CC(c2cccc(F)c2)C2=C(CCCC2=O)N1
InChIKey: OREIGNKBXRWGNP-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 259.28, ALogP 2.44, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XDZFEJVNRDAGLP-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 344.44, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1c(=O)cc(O)c2ccccc21
InChIKey: XABCBHHVDARRPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 2.68, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CCC(=O)O
InChIKey: MWQSXCADNTVCPO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.29, ALogP 2.51, HBA 3, HBD 1, PSA 55.12, QED 0.9
Compound (SMILES): CCCCN(C)CCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: VKFHYFTVKRKIEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.57, ALogP 3.35, HBA 7, HBD 1, PSA 81.39, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1
InChIKey: SEIDFSYKODUTNC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.33, ALogP 3.8, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1S(=O)(=O)N(C)C
InChIKey: HMEVYODEGHPDDI-QGOAFFKASA-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 490.63, ALogP 4.09, HBA 7, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): CNc1ccncc1S(=O)(=O)NC
InChIKey: OGLQDXPZSODAEM-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 201.25, ALogP 0.03, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VKFMLMYIMBZHGD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.47, ALogP 2.99, HBA 7, HBD 2, PSA 110.28, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(-n2cnnc2S)cc1
InChIKey: JZQDWMJNKSREOA-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 245.23, ALogP 2.57, HBA 4, HBD 1, PSA 30.71, QED 0.78
Compound (SMILES): C=CCN(CC=C)C(=O)CCCC(=O)N(CC=C)CC=C
InChIKey: ZGGKBTWXIRXYOO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.41, ALogP 2.56, HBA 2, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): COc1ccc2nc(Nc3nc(O)cc(CSc4ccc(C)cc4)n3)nc(C)c2c1
InChIKey: GDPBSDLCGOATGC-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 419.51, ALogP 4.79, HBA 8, HBD 2, PSA 93.05, QED 0.43
Compound (SMILES): CN(Cc1ccccn1)C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1
InChIKey: JEVFDTYEBJKBLL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 355.41, ALogP 2.62, HBA 3, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccco2)nc(C)c1C
InChIKey: RJEHBASRZQUHAV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.38, ALogP 2.4, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CC(C)OC(C)C1
InChIKey: HCVYXPXPOUKNBC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.42, ALogP 2.53, HBA 5, HBD 2, PSA 83.66, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: YCXZBTBXYJIWMI-INIZCTEOSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 15680 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.37, ALogP 3.71, HBA 3, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): CN(CC(=O)Nc1ccccc1Sc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: UVQCCQGBOYMUJC-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 430.53, ALogP 4.56, HBA 6, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC(C)N1
InChIKey: JPFRBOZKXOCNQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.9, ALogP 3.93, HBA 6, HBD 2, PSA 79.67, QED 0.41
Compound (SMILES): O=c1c2c(nc(NCCO)n1CC1CCCCC1)-c1ccccc1CC21CCCC1
InChIKey: RAUJJXCXNJNUSF-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 407.56, ALogP 4.26, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): CCCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIKey: NSSLGIILDWAHKW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 475.59, ALogP 6.1, HBA 3, HBD 0, PSA 54.45, QED 0.42
Compound (SMILES): COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2C)cc1O.[O-][Cl+3]([O-])([O-])O
InChIKey: SPASSZGQIMGTJL-XFULWGLBSA-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 329.4, ALogP 2.89, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1cccc(Cl)c1
InChIKey: VNJOFFFJJPXCGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.89, ALogP 3.38, HBA 8, HBD 0, PSA 91.15, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C(Cc2cc(C)cc(C)c2)C(C)C(=O)O)cc1
InChIKey: LCTABTLCJSWZRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.43, ALogP 3.83, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): COc1ccc(Cc2ccc(OC)c(N)c2)cc1N
InChIKey: HMGRDTCGQMPVNJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.32, ALogP 2.46, HBA 4, HBD 2, PSA 70.5, QED 0.83
Compound (SMILES): Cc1cccc(Oc2cnn(C(C)(C)C)c(=O)c2Cl)c1
InChIKey: FEPIAAWFQOHCQP-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 292.77, ALogP 3.75, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): Nc1cc(O)nc(SCC(=O)N2CCCc3ccccc32)n1
InChIKey: PYKFOHNMRVPDDW-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 316.39, ALogP 1.84, HBA 6, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): COc1cccc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: DXWUICQMXPYMND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.31, ALogP 1.61, HBA 5, HBD 2, PSA 110.57, QED 0.64
Compound (SMILES): C/C(Cl)=C\COc1cc(C)nc2c(Br)cccc12
InChIKey: HMRIXCDJNBCIKO-RMKNXTFCSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 326.62, ALogP 4.83, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12
InChIKey: HTCBVVCNZBVWFQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.2, ALogP 3.29, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIKey: MPRNWRNAVDWRQQ-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 412.51, ALogP 4.18, HBA 5, HBD 2, PSA 92.34, QED 0.45
Compound (SMILES): CC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-]
InChIKey: KEYNXOQQUVPVLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.28, ALogP 2.02, HBA 6, HBD 0, PSA 96.34, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: SVICWZNEYBAYMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.44, ALogP 1.72, HBA 3, HBD 3, PSA 105.05, QED 0.63
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cn1
InChIKey: CWOQGCWNMLFAMA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.38, ALogP 2.66, HBA 4, HBD 1, PSA 75.19, QED 0.94
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCOCC1
InChIKey: BCVGFPSQZFKPQG-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 333.17, ALogP 1.59, HBA 5, HBD 1, PSA 81.86, QED 0.67
Compound (SMILES): O=C1C(c2ccnc3ccccc23)=C(O)c2ccccc21
InChIKey: OTBKGFWRIQFFOD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.29, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2cccc(Br)c2)no1
InChIKey: ZHLANJWYLHLFNK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.27, ALogP 4.53, HBA 5, HBD 1, PSA 83.64, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1
InChIKey: KKFDLBPFRSCRJM-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 369.38, ALogP 2.46, HBA 6, HBD 1, PSA 103.06, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1
InChIKey: HMHDLTSVWJTPPC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.82, ALogP 5.13, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NCc1nnc(S)n1-c1ccccc1
InChIKey: KEDMRUIDPNWSDT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.43, ALogP 3.78, HBA 5, HBD 2, PSA 42.74, QED 0.72
Compound (SMILES): Cc1nn2cc(-c3ccccc3)nc2s1
InChIKey: NUMSBSZXHFWUTI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 215.28, ALogP 2.77, HBA 4, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(C(=O)OCC)c1C
InChIKey: MTXZBHWSSVINIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 507.61, ALogP 3.49, HBA 8, HBD 2, PSA 131.11, QED 0.43
Compound (SMILES): O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1
InChIKey: KABPXOPMYUMHMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.52, ALogP 1.86, HBA 8, HBD 1, PSA 102.24, QED 0.53
Compound (SMILES): CC(=O)NC(CC(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1)c1ccccc1
InChIKey: OAMBRAPWWWMKIT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.59, ALogP 3.41, HBA 6, HBD 2, PSA 108.47, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: LBOIGWDCWAKIBC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 326.38, ALogP 2.7, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NNC(=O)c1ccncc1
InChIKey: IAMGCACNTGZQSJ-NTCAYCPXSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 412.5, ALogP 2.13, HBA 6, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)c1
InChIKey: WLXSYJWBJDTIGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 3.98, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1
InChIKey: MHZNJDBWTKWSNO-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 416.54, ALogP 4, HBA 5, HBD 1, PSA 52.52, QED 0.42
Compound (SMILES): CN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1
InChIKey: KTSIKAWLVZSOAW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.55, ALogP 4.14, HBA 6, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1
InChIKey: ACKCEYIVRXUHDK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.25, ALogP 4.82, HBA 4, HBD 4, PSA 93, QED 0.29
Compound (SMILES): O=C1NC(c2ccc(O)cc2)Nc2ccccc21
InChIKey: UYBVPYFAXHSIPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 240.26, ALogP 2.25, HBA 3, HBD 3, PSA 61.36, QED 0.72
Compound (SMILES): NC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIKey: LBXULAGBGADMEU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.33, ALogP 2.15, HBA 2, HBD 3, PSA 84.22, QED 0.79
Compound (SMILES): CCCCOc1cccc(-c2nnc(N)s2)c1
InChIKey: CDUSDSXOBNLGOJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 249.34, ALogP 2.97, HBA 5, HBD 1, PSA 61.03, QED 0.83
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)NCC(=O)Nc4ccc(F)c(F)c4)CC3)c2c1C
InChIKey: XBKCOZGNMISUJK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.52, ALogP 3.56, HBA 6, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): Cc1nn(CCCC(=O)Nc2c(F)cc(F)cc2Br)c(C)c1[N+](=O)[O-]
InChIKey: IQEOBNYKHWMQLQ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.21, ALogP 3.87, HBA 5, HBD 1, PSA 90.06, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PKKHHTSJTZBUJK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.5, ALogP 2.77, HBA 7, HBD 0, PSA 84.99, QED 0.58
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CCC1
InChIKey: XWTPHTRRIMEFLB-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 414.53, ALogP 3.25, HBA 4, HBD 1, PSA 75.71, QED 0.79