lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RPZKLXKGQJZSQL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.27, ALogP 1.77, HBA 5, HBD 4, PSA 133.6, QED 0.51
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)C1COc2ccccc2O1
InChIKey: PUBRQNLMIFLJBW-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 331.28, ALogP 2.34, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): CCOC(=O)Cn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: LGZSGCSPVHESJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 478.55, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.34
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1cc(Br)ccc1Cl
InChIKey: OKOKOFVPDVBOKG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.69, ALogP 3.73, HBA 2, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccccc1F
InChIKey: PAXQFPMFMRJCDU-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 327.32, ALogP 2.24, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: MRQHSYUQPCWNJN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.41, ALogP 4.04, HBA 5, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Nc1cccc([As](=O)(O)c2ccccc2)c1
InChIKey: NJRDIKLFTVLPHC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 277.16
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: DRRVAPPLSGUWQJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 14915 nM (pChEMBL 4.829999923706055)
Descriptors: MW 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): COc1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIKey: CFGZDYLHKGUMKS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.46, ALogP 4.12, HBA 7, HBD 0, PSA 48.65, QED 0.38
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NYHVPBDVLVTAGW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Nc1cc(-c2cccc(Br)c2)nn1Cc1ccccc1
InChIKey: MZLZAPCURITIDY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.21, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CCC(CC)c1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1
InChIKey: CHLQHEOOXPEDGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 3.19, HBA 7, HBD 1, PSA 82.57, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: KMWUCULNKGFBFZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 485.58, ALogP 4.62, HBA 6, HBD 3, PSA 114.99, QED 0.4
Compound (SMILES): CCNC(=O)CSc1nc(-c2ccc(F)cc2)cs1
InChIKey: BCDMKALJBZKBFC-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 296.39, ALogP 3.18, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(Br)cnc2N)c1
InChIKey: CXXSZFPVZXJVOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.25, ALogP 2.84, HBA 4, HBD 2, PSA 85.08, QED 0.89
Compound (SMILES): CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1.Cl
InChIKey: XJQZSUXZDDNIFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.43, ALogP 1.9, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(-c3ccco3)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: LYTTZGMOTPDGKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.39, ALogP 3.82, HBA 7, HBD 0, PSA 87.47, QED 0.43
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccco3)nn2c1O
InChIKey: JYXFYMLWXHYQKC-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 288.26, ALogP 1.11, HBA 8, HBD 1, PSA 102.75, QED 0.72
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: HCBHJWBMCIZFIX-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 478.59, ALogP 1.28, HBA 6, HBD 2, PSA 101.64, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc1OC
InChIKey: VAKDCLHBTCOOBU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.48, ALogP 2.8, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(OC(C)C)cc1
InChIKey: FQAOECNFFCDOLI-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 501.58, ALogP 4.45, HBA 6, HBD 1, PSA 97.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1F
InChIKey: MXABDGMMUHMGOI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.43, ALogP 1.94, HBA 7, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): CCOc1ccccc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: QLNDODCQERLOMO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.48, ALogP 5.56, HBA 3, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: QCWKCHFWZWFXTJ-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 473.6, ALogP 4.43, HBA 6, HBD 3, PSA 90.41, QED 0.27
Compound (SMILES): COc1cc(CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC
InChIKey: FNCITCPCEGTPGG-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 429.47, ALogP 2.9, HBA 7, HBD 0, PSA 94.38, QED 0.47
Compound (SMILES): COc1cc2ncc(C(=O)NCCc3ccccc3)c(O)c2cc1OC
InChIKey: LYZFGDFDUIGTCO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.39, ALogP 2.93, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): O=C1C=C(NCc2ccco2)C2(CCCCC2)O1
InChIKey: UAPRLALETZHNAT-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 247.29, ALogP 2.51, HBA 4, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): Cc1cccc(C)c1N/C=C1/C(=O)N(c2nccs2)C(=O)c2ccccc21
InChIKey: GZXAPEZOECZDCC-SFQUDFHCSA-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 375.45, ALogP 4.4, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCC1CCCCC1
InChIKey: HCCMSHJXTNQTCN-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 433.55, ALogP 3.46, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CC12CCC(C(=O)NNc3ccc([N+](=O)[O-])cc3)(CC1=O)C2(C)C
InChIKey: QIMGWNHCXOHOAH-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 331.37, ALogP 2.82, HBA 5, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)C1CC1
InChIKey: BYBQJFBRQIIBEW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.31, ALogP 1.41, HBA 2, HBD 3, PSA 53.16, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1
InChIKey: DPUCJXXBMHLQAJ-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 508.43, ALogP 4.15, HBA 8, HBD 1, PSA 81.51, QED 0.46
Compound (SMILES): Cc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: SFUJLQMGVMFEEM-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 361.45, ALogP 3.86, HBA 7, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): CCC(C)(C)C1CCC2(CC1)N=C(S)N(c1ccccc1)N2
InChIKey: GFWVAGCRUPZPOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.5, ALogP 4.62, HBA 3, HBD 2, PSA 27.63, QED 0.8
Compound (SMILES): CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1
InChIKey: AQELIBDQZOPTDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.62, ALogP 1.65, HBA 6, HBD 1, PSA 78.95, QED 0.49
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1
InChIKey: LOGNWPIEVNCXNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.27, ALogP 3.14, HBA 4, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): CCOC(=O)c1nnsc1N
InChIKey: ZUGOHJWUTNKRMG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 173.2, ALogP 0.3, HBA 6, HBD 1, PSA 78.1, QED 0.65
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4Cl)nc(O)c3C2c2ccncc2)CCC1
InChIKey: HCZGIEJMGVQKRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.95, ALogP 5.74, HBA 7, HBD 2, PSA 91.49, QED 0.39
Compound (SMILES): C=CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FVSVTUWFXXSAIE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 454.5, ALogP 1.84, HBA 6, HBD 2, PSA 83.14, QED 0.49
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc3n2C)CC1
InChIKey: BPTDAJKHMJZQFJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.56, ALogP 1.89, HBA 8, HBD 1, PSA 105.36, QED 0.46
Compound (SMILES): CCc1c(C)nc(SCc2ccccn2)[nH]c1=O
InChIKey: NFBBTHKIDAORLR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.35, ALogP 2.33, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O
InChIKey: NPARPQSCMPMKCO-LVZFUZTISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 2, HBA 8, HBD 1, PSA 102.97, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1
InChIKey: SLOGRGBJKDQVOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 326.4, ALogP 2.66, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1ccc(Oc2nc(SC)nc3ccsc23)cc1
InChIKey: VTNHOKYMZDRTPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.4, ALogP 4.21, HBA 6, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): CN(Cc1nccs1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: ZDRHZEOXRFDEEE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.59, ALogP 4.5, HBA 5, HBD 0, PSA 45.67, QED 0.52
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: ZBCOZCVPNSNSKF-CMDGGOBGSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.28, ALogP 3.5, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C2(C)CC2(Br)Br)no1
InChIKey: HRYSYTYWGWSWAU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 7112.6 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.08, ALogP 3.81, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GJVICDICBOISAR-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71432 nM (pChEMBL 4.145999908447266)
Descriptors: MW 329.2, ALogP 3.53, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: MBCCPAPIRVHTAV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.5, ALogP 1.88, HBA 11, HBD 2, PSA 159.2, QED 0.48
Compound (SMILES): O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GJVICDICBOISAR-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71432 nM (pChEMBL 4.145999908447266)
Descriptors: MW 329.2, ALogP 3.53, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: MBCCPAPIRVHTAV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.5, ALogP 1.88, HBA 11, HBD 2, PSA 159.2, QED 0.48
Compound (SMILES): CN1/C(=C/C(=O)C2CCC2)Sc2ccccc21
InChIKey: AFTYHRHVSZOJGJ-ZROIWOOFSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.35, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1C
InChIKey: KAIBCJOELXAENF-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.5, ALogP 4.13, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: OZMKUHPCTODLRM-VAWYXSNFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.31, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=S)cc1OC
InChIKey: UNLUXMVRBXQCJB-POHAHGRESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.36, ALogP 2.83, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIKey: JNZMCRYQOSFSRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.31, ALogP 1.81, HBA 6, HBD 2, PSA 112.76, QED 0.79
Compound (SMILES): CCSc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c(C)o1
InChIKey: HIHQXJPAYXNYGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.39, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: WOZRHAMGRYQYDN-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 4.78, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccccc1N1CCCCC1.O=C(O)C(=O)O
InChIKey: PWVNNPNSFALPRM-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 329.49, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N3c4c(cccc41)C(C)CC3(C)C)C(C#N)=C(N)O2
InChIKey: IGKBQQYBPQYDAW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.53, ALogP 4.19, HBA 6, HBD 1, PSA 97.17, QED 0.6
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: MONKOCZVNAKXRD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.44, ALogP 4.54, HBA 7, HBD 2, PSA 77.25, QED 0.52
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)cc1
InChIKey: SCZZHMBFGGVGDZ-BOPFTXTBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.39, ALogP 3.07, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: RCLFLJSSFWROMF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1
InChIKey: QBGNBCNFOZTKHI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.78, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1
InChIKey: XBXPQKCYCQFVCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.33, ALogP 5.29, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C=C(NC2=CC3OC(c4ccccc4)OCC3OC2=O)C1
InChIKey: FJBVTNQRXYGGMH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7713 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.42, ALogP 2.77, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Clc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: BTOQWDRFJMDMEZ-VAWYXSNFSA-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 334.81, ALogP 5.5, HBA 3, HBD 0, PSA 30.96, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(NC(=O)/C=C/c2ccco2)n1
InChIKey: YUFJMFXVUUMVCA-GFULKKFKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.35, ALogP 3.57, HBA 5, HBD 2, PSA 97.37, QED 0.66
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32
InChIKey: PQUSMSKDJBVHID-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 4096.06 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIKey: ZFWWKLJAMKVFFR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 1.61, HBA 9, HBD 1, PSA 104.91, QED 0.53
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: MXCJFYHXBSNHQY-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 286.36, ALogP 4.25, HBA 5, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: VOZQQZHMIYXGIT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.42, ALogP 2.78, HBA 6, HBD 2, PSA 109.62, QED 0.57
Compound (SMILES): CCc1cc(C(c2ccccc2OC)N2CCOCC2)c(NC(=O)c2ccccc2)s1
InChIKey: AXIPXQWHTQSKNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.58, ALogP 4.99, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): O=Cc1cc(N=Nc2ccccc2Cl)ccc1O
InChIKey: ZPOXHEZPUFKFGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.68, ALogP 4.27, HBA 4, HBD 1, PSA 62.02, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1
InChIKey: HIDMRGKPCRILQV-ANSBUGDOSA-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 409.42, ALogP 2.99, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): Nc1nnc2c(n1)CCCC2
InChIKey: KXHIWWKCYUHDPK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 150.18, ALogP 0.33, HBA 4, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIKey: DCDKMESAFQTANT-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 332.43, ALogP 4.48, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): Cc1c(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: KSSFYUBKFPEFLX-HMMYKYKNSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 447.56, ALogP 3.15, HBA 6, HBD 0, PSA 53.72, QED 0.45
Compound (SMILES): COc1ccc(CCn2c(NN=C3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: VURDQIBBVCAVAT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 410.48, ALogP 2.41, HBA 8, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccccc2Cl)c2nnnn2C(C)(C)C)CC1.Cl
InChIKey: JNXAICPXKQMTEB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 440.98, ALogP 4, HBA 7, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.47, ALogP 4.71, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: GESLARNEPMRIAU-AATRIKPKSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.67, ALogP 3.88, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: BQLBXGYOYZGYER-LRVNMVSOSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 386.46, ALogP 4.19, HBA 7, HBD 1, PSA 95.16, QED 0.61
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1
InChIKey: JAMKGUQXTQHPSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 2.66, HBA 6, HBD 1, PSA 80.38, QED 0.75
Compound (SMILES): CCCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: QAZNHJGBVYATQW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.57, ALogP 3.55, HBA 6, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1
InChIKey: SGUDOLPTULDWPK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.45, ALogP 3.65, HBA 5, HBD 1, PSA 41.68, QED 0.94