lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JUXOLKXMOLRWLC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.52, ALogP 1.67, HBA 8, HBD 1, PSA 120.47, QED 0.51
Compound (SMILES): Cc1c(O)ccc(-c2[nH]nc(C(=O)O)c2-c2nc3ccccc3s2)c1O
InChIKey: XYJXIVSBKDRSQY-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 75423 nM (pChEMBL 4.122000217437744)
Descriptors: MW 367.39, ALogP 3.77, HBA 6, HBD 4, PSA 119.33, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIKey: WYHNJWWUOQMQFU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.53, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIKey: GUFALNAJWRRFDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: GRMVBQHMQJJCSH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 539.66, ALogP 1.47, HBA 9, HBD 1, PSA 127.71, QED 0.43
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccccn1)Cc1ccc(Cl)cc1
InChIKey: MJZUOCYYOFNKOZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.86, ALogP 1.81, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): CCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1
InChIKey: CRBGBIUBPXUCEH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.55, ALogP 3.61, HBA 6, HBD 2, PSA 84.83, QED 0.41
Compound (SMILES): CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3)cs2)c(=O)c2ccccc12
InChIKey: UDZNHPYAZSXRTI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 419.51, ALogP 3.98, HBA 7, HBD 0, PSA 74.08, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1
InChIKey: RYKHMWWWQDZOBO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 343.42, ALogP 2.23, HBA 9, HBD 2, PSA 103.77, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccncc2)cc1
InChIKey: LIXUVTQYCRSIET-ONEGZZNKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.31, ALogP 3.32, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): COc1ccc(OC)c(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: TXDBGQBWZBGHEF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.45, ALogP 4.15, HBA 6, HBD 1, PSA 64.96, QED 0.54
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)C1COc2ccccc2O1
InChIKey: FQMGUWDZEVQFSX-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 377.4, ALogP 3.39, HBA 6, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): O=C(c1ccc(O)nc1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: RRJIRTWOFIYMHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.5, ALogP 3.78, HBA 5, HBD 2, PSA 95.67, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CC(C)OC(C)C3)ccc12
InChIKey: ZCSJZSODCHFPOY-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 331.37, ALogP 2.12, HBA 5, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1csc(-c2cccs2)n1
InChIKey: CSJRASZCKXEKGQ-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 322.36, ALogP 4.4, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: CWAUVBXTVGRDGJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.36, ALogP 3.54, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2ccccc2)o1
InChIKey: VZMYQQFTTDQZAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 3.29, HBA 3, HBD 3, PSA 83.37, QED 0.46
Compound (SMILES): COCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1
InChIKey: UDYFGFPILZRBOW-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 354.39, ALogP 3.29, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Cl.NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIKey: ZHOTWWRTDVXUPG-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 233.31, ALogP 2.23, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1
InChIKey: PJSHAJIBWBDIIM-ZXTIBJMCSA-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 405.53, ALogP 4.57, HBA 5, HBD 1, PSA 73.81, QED 0.74
Compound (SMILES): O=C(Nc1ccc(O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1
InChIKey: BKVJMUCXCXAGNK-QNUVFLEMSA-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 = 3999.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.44, ALogP 4.36, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): O=C(OC(C(=O)NC1CCCCC1)c1ccccc1)c1ccco1
InChIKey: MHIKKOAYWFREPC-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 327.38, ALogP 3.63, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CSc1ccccc1C(=O)Nc1nc[nH]n1
InChIKey: GQSQOSVHQBGOLD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.28, ALogP 1.78, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DEUMLKARTVCBEE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.4, ALogP 2.88, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCCC2)cc1
InChIKey: QZPRRNYPEMOTCZ-RGEXLXHISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.5, ALogP 4.28, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1
InChIKey: XVJROJCRXOOIIO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.4, ALogP 4.99, HBA 5, HBD 1, PSA 71.08, QED 0.55
Compound (SMILES): Cn1ncc(Br)c1C(=O)NCc1cccs1
InChIKey: PNEGSCGAVMVBMP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.18, ALogP 2.17, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccnc1N1CCCCC1
InChIKey: GYSDXOFEWCSTAV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.35, ALogP 3.46, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1ccc(C(=O)CNc2ccc3ccccc3c2)cc1
InChIKey: MFFGYWRXOCCAPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 4.14, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1
InChIKey: IAWQZTLGAFQHNT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.51, ALogP 2.33, HBA 6, HBD 1, PSA 107.34, QED 0.8
Compound (SMILES): Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C
InChIKey: SWDFUROZVGINMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.35, ALogP 3.37, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): O=C1S/C(=C/c2ccccc2)C(=O)N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: JJTLVOAJHVEQNZ-OEAKJJBVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 4.89, HBA 5, HBD 1, PSA 62.54, QED 0.46
Compound (SMILES): N#CCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIKey: NSDKNMSBULTPIG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.28, ALogP 0.35, HBA 7, HBD 0, PSA 101.53, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1
InChIKey: LGUBIVCBTFEPAJ-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 370.86, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(C)cc4)cc23)cc1
InChIKey: WZELQJGITGFWJD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.59, ALogP 7.06, HBA 5, HBD 1, PSA 69.68, QED 0.24
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccccc3)nc2N1
InChIKey: DXJSVHBWMQCQDD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 369.41, ALogP 2.01, HBA 6, HBD 2, PSA 105.98, QED 0.73
Compound (SMILES): Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: UBRCBHVOYDSGKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.51
Compound (SMILES): Cc1cccc(CSCCN=C(S)Nc2ccccc2)c1
InChIKey: WMWUKVGFJMEURD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.5, ALogP 4.63, HBA 2, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): CC(C)(O)C(=O)NN=C(S)Nc1ccc(F)c(Cl)c1
InChIKey: BMQXRKDGCXMOSI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.76, ALogP 1.98, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: MILGFAGVNDHPGE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 4.99, HBA 7, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): CCCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: XFLGLVUNNMSXPT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 474.58, ALogP 5.35, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)cc1
InChIKey: CJVMBYVBXMWGEW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 429.52, ALogP 2.57, HBA 6, HBD 0, PSA 62.62, QED 0.64
Compound (SMILES): O=C1C2=[N+]([O-])[C@H]3CCCC[C@H]3[N+]([O-])=C2c2ccccc21
InChIKey: CSPAZJUKGODKGZ-NEPJUHHUSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 0, PSA 69.21, QED 0.53
Compound (SMILES): c1ccc2c(c1)CCCN2Cc1nnc2n1CCCCC2
InChIKey: VPIIZRMCXVWXNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.39, ALogP 2.96, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2ccnc2C)C(=O)CCC1
InChIKey: YAQZJCBPXRACNR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 3.03, HBA 5, HBD 1, PSA 60.05, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIKey: PKJLQNZKQMNHAM-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 300.36, ALogP 2.96, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)O
InChIKey: SARHCKTXYRQWMR-HNNXBMFYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.41, ALogP 2.02, HBA 3, HBD 2, PSA 72.88, QED 0.87
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: LLBBTLGUGWSSDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.55, ALogP 3.88, HBA 8, HBD 1, PSA 95.34, QED 0.35
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1
InChIKey: NMKCTDZDECAGCV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.42, ALogP 2.43, HBA 7, HBD 1, PSA 94.7, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(C)CNc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIKey: WSKSQCYQAPQTEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.83, ALogP 3.5, HBA 6, HBD 2, PSA 102.73, QED 0.53
Compound (SMILES): COc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1F
InChIKey: ZGJCRHSKPOJNBX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.38, ALogP 3.18, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)NC1CCCCCC1
InChIKey: RIQRFNSVNTUXAT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.42, ALogP 2.99, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIKey: UVMLZCGDRGHUOG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.59, ALogP 3.43, HBA 8, HBD 2, PSA 105.98, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: WNGBQQXRNSTVCD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.84, ALogP 2.53, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1ccccc1N=Nc1ccc(O)c2ncccc12
InChIKey: AWCWBBFCPBMIAW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.3, ALogP 4.66, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1
InChIKey: HQLAJOLXTKDMBN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.55, ALogP 3.55, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nnc(C)s3)s2)c1
InChIKey: LGKFVOULVQTBQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.59, ALogP 4.03, HBA 9, HBD 1, PSA 80.66, QED 0.47
Compound (SMILES): COc1ccc(OCCNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: BMPIOZDJTJQYTM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1
InChIKey: IBEFCIYOSYCESW-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.17, ALogP 4.54, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): Brc1c(-c2ccccc2)nc2n1Cc1ccccc1-2
InChIKey: XJRZJTDNCJPTKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.18, ALogP 4.34, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): COC(=O)c1cc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc(C(=O)OC)c1
InChIKey: PGLSPEIFCQEYGN-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 389.4, ALogP 2.32, HBA 7, HBD 1, PSA 108, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1
InChIKey: LSXRSMJPZGOGOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 2.9, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): CC(C)c1cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(O)c(C(C)C)c1
InChIKey: GWQUSHFBKKWKTE-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 402.45, ALogP 3.41, HBA 6, HBD 3, PSA 117.87, QED 0.61
Compound (SMILES): CCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: PPGZGNHYRWAIFO-HTXNQAPBSA-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 461.58, ALogP 2.75, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(F)cc3)c12
InChIKey: CDOWYMNKXWPDQS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.37, ALogP 3.99, HBA 5, HBD 1, PSA 80.52, QED 0.6
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1
InChIKey: OVFFDASNESPTJA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: CVMKBQNZELJYMA-ALCCZGGFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.8, ALogP 1.68, HBA 6, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): CN1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: CHHDENJDOLLNBR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.43, ALogP 1.47, HBA 5, HBD 0, PSA 54.78, QED 0.77
Compound (SMILES): CCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: DNPIORVGMXAAGZ-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 386.5, ALogP 2.63, HBA 7, HBD 1, PSA 68.62, QED 0.67
Compound (SMILES): Cc1ccc(C2=NOC(C)(c3nnc(-c4ccc(F)cc4)o3)C2)cc1
InChIKey: ZCJMVDORRPXWSX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.35, ALogP 4.22, HBA 5, HBD 0, PSA 60.51, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)C2SC(Nc3c(C)cccc3C)=C(C(=O)N3CCOCC3)C2=N)c1
InChIKey: FEKKWERVLUQMGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.59, ALogP 3.87, HBA 6, HBD 3, PSA 94.52, QED 0.62
Compound (SMILES): C=C(C)C(=O)OCCCCCC
InChIKey: LNCPIMCVTKXXOY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 170.25, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)Nc1ccc(O)cc1
InChIKey: CNUHBMXGZQLMPJ-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 3.38, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CCOC(=O)c1c(N2C(=O)Nc3cc(Cl)c(Cl)cc3N2O)sc2c1CCCCC2
InChIKey: WAJJFWLCCUHQFQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.35, ALogP 5.66, HBA 6, HBD 2, PSA 82.11, QED 0.46
Compound (SMILES): O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)c(Cl)c1
InChIKey: AGVSMNZDBBPDBT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.23, ALogP 3.86, HBA 3, HBD 2, PSA 63.13, QED 0.68
Compound (SMILES): O=C(OCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1
InChIKey: FNODCKRHYGXUCP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.34, ALogP 2.96, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C
InChIKey: UUYUSNTYGICKSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CCn1c(SC(C)C(=O)O)nnc1-c1cccnc1
InChIKey: PMCBSTTYEFIQIZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.34, ALogP 1.93, HBA 6, HBD 1, PSA 80.9, QED 0.84
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: FCWWGEFVHNVTMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.42, ALogP 3.82, HBA 7, HBD 0, PSA 86.97, QED 0.42
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)c1
InChIKey: JSNNVLCYCHVEHC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.52, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCCCCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HTWNFNZUKVVENQ-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 375.52, ALogP 2.25, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1ccc2nc(O)c(CN(CCN(C)C)C(=O)NCc3ccccc3)cc2c1
InChIKey: NBKAPISCVZMGEO-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 408.5, ALogP 3.22, HBA 5, HBD 2, PSA 77.93, QED 0.6
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nnc2c3cc(Br)ccc3n(C)c2n1
InChIKey: AAKZCIHQRMMMAC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 547.44, ALogP 4.31, HBA 10, HBD 2, PSA 135.88, QED 0.13
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCCN3CCCC3)cc2)cc1
InChIKey: XUJAIESKYRJJQU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1
InChIKey: GREDNHREVCFGKQ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 66769.2 nM (pChEMBL 4.170000076293945)
Descriptors: MW 430.49, ALogP 1.62, HBA 10, HBD 3, PSA 168.45, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1
InChIKey: PEDVBHVKYJECBY-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.52, ALogP 1.67, HBA 6, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC)c(O)c3c2)cc1
InChIKey: PVQQGRFJOVUYQI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.55, ALogP 2.93, HBA 7, HBD 2, PSA 118.06, QED 0.43
Compound (SMILES): CC(C)CC(=O)NC(=S)NCc1ccccc1
InChIKey: ZGRLBNKGZJYPTJ-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 250.37, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1
InChIKey: FZCHOVNPTGVERJ-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 499.61, ALogP 4.41, HBA 7, HBD 1, PSA 105.67, QED 0.48
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: QYWIDRAYXPXGOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.32, ALogP 0.98, HBA 6, HBD 2, PSA 130.77, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1
InChIKey: FZVDXGHGCAXVSS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.4, ALogP 2.63, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: BKEWXAXOYWXZRP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 2.9, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCOc1ccc(C2CC(c3c(O)oc4ccccc4c3=O)=NN2c2ccccc2)cc1OC
InChIKey: GAFJTBGADZCFPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.5, ALogP 5.26, HBA 7, HBD 1, PSA 84.5, QED 0.43
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIKey: ROZBVKOVPNQTDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 495.43, ALogP 4.76, HBA 7, HBD 1, PSA 78.27, QED 0.31
Compound (SMILES): CC1CCCN(CC(O)COCC2COc3ccccc3O2)C1.Cl
InChIKey: ZIQLXOPBGRCESA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.42, ALogP 1.94, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1
InChIKey: VGVYFKHXNMROQR-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 342.42, ALogP 3.37, HBA 6, HBD 1, PSA 71.26, QED 0.79