lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1
InChIKey: DLFCRGKKXJGHJI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 407.5, ALogP 4.51, HBA 7, HBD 1, PSA 81.41, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2cc(Cl)ccc2C)cc1
InChIKey: SMCJVOOBSBMTPP-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 406.87, ALogP 4.1, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): Cc1ccc(Nc2c3c(nc4nncn24)CCC3)cc1
InChIKey: FLFPEOYMLIYTOT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.32, ALogP 2.67, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Cc2nc(COC(=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: YYWVULOLXYVFQM-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 448.47, ALogP 4.94, HBA 5, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LQGKFCWYHSAMMW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 457.48, ALogP 3.06, HBA 6, HBD 1, PSA 102.68, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2ccco2)on1
InChIKey: KSWYOFGMLOJPMD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.3, ALogP 2.91, HBA 4, HBD 1, PSA 68.27, QED 0.78
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: LWCWEIIBQVTDRG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.34, ALogP 1.75, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CNC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: RVPWBHJNGZGABV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.22, ALogP 1.16, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3Cl)c2n1
InChIKey: MBGHPEYQZJYPIZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.8, ALogP 3.19, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): CCOc1c(Br)cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1OC
InChIKey: RIFLKJVRSCKROI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.31, ALogP 3.6, HBA 5, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)n1
InChIKey: MGEOIRFAPWWGPC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.49, ALogP 2.99, HBA 5, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: WPBLDVUCHRORRC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.39, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCN(C)CC3)o2)cc1
InChIKey: QHIDOLRDRZLGOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.55, ALogP 1.93, HBA 6, HBD 1, PSA 82.86, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2csc(-c3ccccc3)n2)s1
InChIKey: AIJBMSNYDXEQQX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.54, ALogP 3.96, HBA 5, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(Nc1ccon1)c1sc2cc(F)ccc2c1Cl
InChIKey: UQSVQYOKOKYETM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.71, ALogP 3.93, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): C[C@@H]1CCN=C(N)S1
InChIKey: BATVOUKHGLKDGQ-SCSAIBSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 130.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cccc3ccccc23)c1
InChIKey: GHKSAXKKOIYBOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc(OC)c1OC
InChIKey: FQGLHPVFWVHMBN-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 486.45, ALogP 5, HBA 7, HBD 1, PSA 86.98, QED 0.41
Compound (SMILES): COc1cc2c(cc1NC(=O)Nc1ccccc1)oc1ccccc12
InChIKey: KBRZXDDDZQCSCA-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 332.36, ALogP 5.24, HBA 3, HBD 2, PSA 63.5, QED 0.54
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O
InChIKey: XPAFMRRGWRZLTL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 503.58, ALogP 4.79, HBA 8, HBD 0, PSA 82.14, QED 0.43
Compound (SMILES): C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)nc3)C2=O)CCN1
InChIKey: AAEBPMYGFOMJRA-QMMMGPOBSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.2, ALogP 1.35, HBA 5, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: GCXRVHKLLNXRIW-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 418.89, ALogP 3.43, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2nnc(SCC(=O)NCc3cccs3)o2)c1
InChIKey: FCUTYWQQXVXHAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.48, ALogP 3.82, HBA 6, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCc1cc(OCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIKey: DROAQECZOKZIAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.74, ALogP 2.84, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(CNc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VPWGLSWEGSMGSY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.26, ALogP 2.89, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccn3)n2C)cc1
InChIKey: ZCDAROOEPIFQOK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.4, ALogP 3.18, HBA 6, HBD 0, PSA 52.83, QED 0.68
Compound (SMILES): COc1ccc2nc(NCc3cccnc3)sc2c1
InChIKey: DSICKTQWQGVROG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.35, ALogP 3.31, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CC2CCCC2)cc1
InChIKey: PPRYPGJMGRFZRX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 304.39, ALogP 2.67, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1ccnc(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: BAQCVHSZAYPNKP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC
InChIKey: FLZYLNSNQFIKIF-PKNBQFBNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.5, ALogP 1.68, HBA 10, HBD 1, PSA 131.85, QED 0.23
Compound (SMILES): OCCn1ccc(-c2ccccc2OCc2ccc(F)cc2)n1
InChIKey: LFMFITOEASTBBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.34, ALogP 3.26, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): COc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1
InChIKey: TZZBUGIBARZTFY-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 395.26, ALogP 4.56, HBA 5, HBD 0, PSA 52.83, QED 0.51
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)C1
InChIKey: JGCYTNYDQKZBHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.45, ALogP 1.97, HBA 7, HBD 0, PSA 87.07, QED 0.71
Compound (SMILES): CCOc1ccc(C2CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1Cl
InChIKey: AINBGVWINWHKGP-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 415.88, ALogP 3.89, HBA 8, HBD 1, PSA 83.32, QED 0.65
Compound (SMILES): CCN1C(NCCOC)=N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: QADQIRYLHBOIOH-BPQIPLTHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.49, ALogP 2.09, HBA 6, HBD 1, PSA 63.16, QED 0.57
Compound (SMILES): C[C@H]1C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)C(CO)C1CO
InChIKey: VRMMCKQLVRVQOS-OCJPDXGKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 599.66, ALogP 5.53, HBA 6, HBD 2, PSA 88.46, QED 0.34
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2ccco2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: UXCPAEZOKANRKO-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 495.57, ALogP 2.18, HBA 10, HBD 2, PSA 145.04, QED 0.34
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C(C)(C)C.Cl
InChIKey: NUTCZUZGVLIJHJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.42, ALogP 3.11, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N/c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-LVWGJNHUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1
InChIKey: FIZWIVDKBDSMIN-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.46, ALogP 2.18, HBA 6, HBD 2, PSA 110.8, QED 0.65
Compound (SMILES): CCCN1CCN(C(=O)c2oc3c(Cl)cccc3c2C)CC1
InChIKey: COEXHAOWKMOWIK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.82, ALogP 3.56, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: TUXDIICIQIFUCK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.2, ALogP 3.93, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc2ccccc21
InChIKey: OLTZJEJFWNUYBA-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 486.06, ALogP 6.18, HBA 3, HBD 1, PSA 37.27, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIKey: VAVMBAOSOWDZHF-YWZLYKJASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.48, ALogP 3.92, HBA 4, HBD 3, PSA 96.53, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: UALSMOBJFAFZIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.46, ALogP 1.99, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): CC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: ZHCXHLGTUFGBKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 2.08, HBA 6, HBD 1, PSA 102.16, QED 0.88
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(N3Cc4ccccc4Oc4ncccc43)s2)c1
InChIKey: VBYJBSRGASCFFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.92, QED 0.4
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CSCC(=O)Nc1ccc(C)cc1
InChIKey: LURLDQKRFKHZMI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.48, ALogP 3.62, HBA 6, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3)C=C2C1=O
InChIKey: PYJMKMJZXYZBRG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.53, ALogP 4.27, HBA 6, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)sc2c1
InChIKey: AJLJETRXRQCOKI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.58, ALogP 3.49, HBA 7, HBD 0, PSA 79.12, QED 0.57
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: DKFPDWYUACGDAW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.96, ALogP 4.85, HBA 7, HBD 1, PSA 72.18, QED 0.46
Compound (SMILES): Cc1nc2cc(Nc3nnc(-c4ccccc4)c4ccccc34)ccc2n1C
InChIKey: XHGRJIRGPOOTHG-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 365.44, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HQLNTVCPRWWUDV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 23185 nM (pChEMBL 4.630000114440918)
Descriptors: MW 456.31, ALogP 3.26, HBA 6, HBD 0, PSA 93.89, QED 0.49
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc2n(c1=O)CCS2
InChIKey: BVZQKOQADSSOGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.33, ALogP 1.42, HBA 5, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): Nc1ccnn1-c1ccccc1
InChIKey: ZVNYYNAAEVZNDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 159.19, ALogP 1.45, HBA 3, HBD 1, PSA 43.84, QED 0.68
Compound (SMILES): Cc1nnc(SCc2nnc(-c3cccs3)o2)s1
InChIKey: GREWAFZMZAVBIC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.4, ALogP 3.25, HBA 8, HBD 0, PSA 64.7, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1
InChIKey: YOOYQNJOMHGNMA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.35, ALogP 1.92, HBA 6, HBD 1, PSA 79.71, QED 0.94
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCCC3)ccc21
InChIKey: UQJIHSIYAIQFHK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.5, ALogP 3.88, HBA 3, HBD 1, PSA 37.27, QED 0.81
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(O)COC(=O)CN
InChIKey: IOASYARYEYRREA-MHZAHKHTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.54, ALogP 1.6, HBA 6, HBD 4, PSA 113.01, QED 0.54
Compound (SMILES): Cc1cc2nc(O)c([C@H](C)C(=O)c3ccc(Cl)cc3)nc2cc1C
InChIKey: QPJCMNLBPGOLEL-LBPRGKRZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.81, ALogP 4.59, HBA 4, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIKey: IUVRYOQXKUWJTI-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  9240 nM (pChEMBL 5.033999919891357)
Descriptors: MW 416.42, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1
InChIKey: HSSTWRWPQATWAW-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 441.55, ALogP 3.87, HBA 6, HBD 0, PSA 75.88, QED 0.6
Compound (SMILES): O=C(Cc1cccs1)N1CCN=C1SCc1cccc(F)c1
InChIKey: LVIUXYKXKDLEJT-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 334.44, ALogP 3.56, HBA 4, HBD 0, PSA 32.67, QED 0.86
Compound (SMILES): O=c1c(Cc2ccc(F)cc2)c(O)ccn1CCc1ccccn1
InChIKey: IJTIQDLFTYPZRU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.36, ALogP 2.92, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CCCCC(CC)CNC(=O)/C=C/c1ccc(F)cc1
InChIKey: XCKOFHRRUIVYRF-FMIVXFBMSA-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 277.38, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SKCSEEVLELGAQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.51, ALogP 3.34, HBA 9, HBD 2, PSA 159.81, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(NC(S)=Nc2ccc(F)cc2F)c1
InChIKey: VINUZXKUBJHUJA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.35, ALogP 3.95, HBA 2, HBD 3, PSA 53.49, QED 0.46
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccc(Br)cc3)on2)CC1
InChIKey: DUGYUHWPCWYDGY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.23, ALogP 3.98, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: GJSLLADTHYEUIV-YADARESESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 445.47, ALogP 2.97, HBA 6, HBD 2, PSA 98, QED 0.54
Compound (SMILES): COc1ccc2cc(C(C)=O)c(=O)oc2c1
InChIKey: HJRFKKRMCGZIOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1
InChIKey: VIUQOIJKIDLWKC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.54, ALogP 3.77, HBA 6, HBD 0, PSA 79.79, QED 0.58
Compound (SMILES): CSCC(=O)/C(C#N)=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: UXRHBVBVTDKQRD-FLIBITNWSA-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 427.84, ALogP 5.3, HBA 6, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2-n2cnnn2)n1)N1CCCCC1
InChIKey: KSHAGVFAUOYBET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 339.36, ALogP 0.33, HBA 9, HBD 0, PSA 107.51, QED 0.67
Compound (SMILES): COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: BLGYAHLLNSFIGL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.57, ALogP 4.67, HBA 6, HBD 1, PSA 89.35, QED 0.3
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: KVWMTZAMMXCJAP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.81, ALogP 6.98, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): COC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O
InChIKey: ZEIFQBWEUJFDBJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.76, ALogP 1.71, HBA 6, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccc3ccccc3n2)cc1
InChIKey: KWJCYXHVLFJISS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.38, ALogP 2.49, HBA 4, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1
InChIKey: KBBXRYXZAQAMFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.48, ALogP 2.96, HBA 4, HBD 0, PSA 39.68, QED 0.82
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(NCc3ccc(Cl)cc3)c2c1C
InChIKey: PNMYWIYGOOVQCH-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 375.88, ALogP 4.75, HBA 6, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1
InChIKey: YMWAZGQEVPGPNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.41, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIKey: AVTDAHWQYFWOCD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.61, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1
InChIKey: QJRCXJRTMXAUHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.97, ALogP 3.46, HBA 5, HBD 3, PSA 96.01, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)on1
InChIKey: JVYYNKOFPZEOOM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.5, ALogP 3.38, HBA 7, HBD 0, PSA 109.79, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCCc2ccc(F)cc2)cc1
InChIKey: UNQGWZRISBFGAX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.47, ALogP 1.81, HBA 4, HBD 3, PSA 104.37, QED 0.62
Compound (SMILES): CCCCn1cnc2cc(C)c(C)cc21
InChIKey: LHFOMDUUSOWVPJ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 202.3, ALogP 3.45, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=Cc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: KHQZOOBUOHUYHO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.27, ALogP 0.74, HBA 4, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(OC)cc12
InChIKey: YMRBBUIXCMTGPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.15, ALogP 3.69, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COc1ccccc1Nc1ncnc2c1nc1n2CCCC1
InChIKey: HRCTYVKDIBKJIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 295.35, ALogP 2.91, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(Cl)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: UNQXDKTZSAZEEQ-UHFFFAOYSA-M
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 440.01, ALogP 5.79, HBA 3, HBD 0, PSA 35.11, QED 0.37
Compound (SMILES): CCc1c(C(=O)NC2CCCC2)csc1C
InChIKey: UKZXJSWRTLJHOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.37, ALogP 3.29, HBA 2, HBD 1, PSA 29.1, QED 0.86