lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)cc1
InChIKey: HMYCCXRTSBXJJM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.55, ALogP 3.46, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(Cc1cc(O)nc(-c2ccncc2)n1)c1ccccc1
InChIKey: DTKUEJYJTZLGJI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.37, ALogP 2.22, HBA 6, HBD 1, PSA 93.04, QED 0.79
Compound (SMILES): O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCC1
InChIKey: GRSNWEAKVTVEOS-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 416.93, ALogP 3.74, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FOQQVEVTCNPOOG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.49, ALogP 0.64, HBA 9, HBD 0, PSA 98.51, QED 0.59
Compound (SMILES): Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3NC2=O)cc1
InChIKey: CDAKNNRYMHRZQR-KGENOOAVSA-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 436.53, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nn(CC)cc2Br)cc1
InChIKey: SWMAYELXHPEERP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.22, ALogP 3.09, HBA 5, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1Cl
InChIKey: SMTQQLWDNFVGNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 534.42, ALogP 4.24, HBA 6, HBD 1, PSA 105.67, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: YCUXWFHVKAUACU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.4, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CC(O)Cn1nc([N+](=O)[O-])nc1N
InChIKey: VFDFGKWTXPZWKM-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 187.16, ALogP -0.85, HBA 7, HBD 2, PSA 120.1, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: LRAWLZJNTUZDHQ-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 417.49, ALogP 3.48, HBA 4, HBD 2, PSA 102.15, QED 0.52
Compound (SMILES): COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1
InChIKey: FBZGKKBRZRSJHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 1.54, HBA 6, HBD 1, PSA 89.35, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccncc2)C2=C(O)CCCC2=N1
InChIKey: CKAMYLGHNSIETJ-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 377.42, ALogP 4.67, HBA 4, HBD 2, PSA 74.58, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IQEZFIOAIBFUAF-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.46, ALogP 5.52, HBA 1, HBD 0, PSA 13.11, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2)cc1OC
InChIKey: FFRBGQHKTDLIBA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.48, ALogP 4.18, HBA 5, HBD 3, PSA 113.79, QED 0.37
Compound (SMILES): N#CC1=C2Nc3ccccc3N2C(=O)NC1(c1ccccc1)C(F)(F)F
InChIKey: IJZJQLKOTXYARZ-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 356.31, ALogP 3.83, HBA 3, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): O=C(OCCCOc1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: AONFADPMCKXGFA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.29, ALogP 2.86, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): Br.Cc1ccc(C(=O)CSc2nc3ccccc3o2)cc1
InChIKey: ISANSRMKIOEEKH-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 283.35, ALogP 4.11, HBA 4, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]
InChIKey: NTNFSMLRXCUIOB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.32, ALogP 2.47, HBA 8, HBD 1, PSA 127, QED 0.42
Compound (SMILES): C=CCSc1nc2ccsc2c(=O)n1-c1ccccn1
InChIKey: STYAQHOZVULCOS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.4, ALogP 3.12, HBA 6, HBD 0, PSA 47.78, QED 0.42
Compound (SMILES): COCCCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N
InChIKey: PUDKSUOPPOPELX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.21, ALogP 3.88, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): CCN(CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1)c1cccc(C)c1
InChIKey: BHJFKUFPYBTSNB-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 459.59, ALogP 3.74, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)OC2CCCN(C)C2)c1C.Cl
InChIKey: QFEVECUCFYGGNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.34, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=S)NC(=O)c3ccc(OC)cc3)ccc21
InChIKey: AIPGLPIZVGUWAQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.49, ALogP 2.32, HBA 6, HBD 3, PSA 97.28, QED 0.45
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: YHKWYEVNKALBPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.52, ALogP 1.69, HBA 7, HBD 2, PSA 125.54, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(c2ccccc2)CC1
InChIKey: HFQJZJGEARJFHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.52, ALogP 3.86, HBA 9, HBD 1, PSA 96.62, QED 0.41
Compound (SMILES): Oc1nc2ccccc2nc1-c1ccc(Cl)cc1
InChIKey: JMDMUDORVGKKNF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): O=C(c1cc(C(=O)NCCc2ccccc2)c(=O)n(CCc2ccccc2)c1)c1cc(Cl)ccc1O
InChIKey: YIYVJRHVGVYBNW-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 500.98, ALogP 4.65, HBA 5, HBD 2, PSA 88.4, QED 0.33
Compound (SMILES): O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc21
InChIKey: TXTPODVVHSLLAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.6, ALogP 2.31, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc(=O)c3ccccc3o1)CC2
InChIKey: PRFJYQLSNDGAOJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.39, ALogP 3.01, HBA 5, HBD 0, PSA 68.98, QED 0.71
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1ccco1
InChIKey: DEJRQMAIVDQXEI-FNORWQNLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.76, ALogP 4.06, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: RVKGMCXDGHVMIK-KNVJRODRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.6, HBA 5, HBD 3, PSA 88.69, QED 0.68
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1ccccc1F
InChIKey: FVWUAEMADGZQHX-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 239.25, ALogP 2.82, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(c1noc2c1CCCC2)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
InChIKey: MENYGPOSBAICNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.47, ALogP 4.22, HBA 4, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): Cc1cccc(COCC(CC(C)C)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CCC2=O)c1
InChIKey: SAEHMIZWWOZNAP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.68, ALogP 5.6, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1
InChIKey: RSVBHIQNQKTLHC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.86, ALogP 3.34, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: AMIOQZWVLXCHSB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.28, ALogP 2.74, HBA 5, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCc1ccco1
InChIKey: PQSFRDWMKRBQFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.49, ALogP 3.02, HBA 7, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1
InChIKey: LURCSFJFVSQPEV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.36, ALogP 0.86, HBA 6, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: QYPWPNOSEXYASH-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 382.43, ALogP 2.87, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIKey: USVGYYINJHUAAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.51, ALogP 1.71, HBA 8, HBD 3, PSA 135.97, QED 0.43
Compound (SMILES): CCC(C)n1[nH]c(=O)cc1N
InChIKey: RXDUGOJOOXUICD-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 155.2, ALogP 0.73, HBA 3, HBD 2, PSA 63.81, QED 0.66
Compound (SMILES): CCN(CC)CC.COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O
InChIKey: OEQYECYFACOGGJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.52, ALogP 4.64, HBA 7, HBD 1, PSA 51.95, QED 0.51
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])N1CCc2ccccc21
InChIKey: PBDJNLWZCDVCDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.29, ALogP 1.96, HBA 5, HBD 0, PSA 85.57, QED 0.64
Compound (SMILES): O=c1c2cccnc2n(-c2ccccc2)n1Cc1c(Cl)cccc1Cl
InChIKey: ZQVGQBGNWOWBKU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.24, ALogP 4.54, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1
InChIKey: XOBWNSNGCNNRGB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 413.47, ALogP 2.73, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccccc1
InChIKey: GOVAVKKJJOYIJV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.35, ALogP 1.47, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)Nc1ccccc1
InChIKey: DSENEJPDFNKQJA-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 271.11, ALogP 2.22, HBA 4, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): Cn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2
InChIKey: CHYUQQITEJIZQD-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 382.47, ALogP 4.11, HBA 8, HBD 0, PSA 62.06, QED 0.5
Compound (SMILES): Cc1ccccc1NN=Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: BOMYWMDOWZRKKI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.32, ALogP 1.38, HBA 7, HBD 2, PSA 109.43, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)N2CCCC2)c1
InChIKey: GOZSMQGQDZSVEU-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 220.27, ALogP 2.32, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CSC1=C(C#N)C(=O)NC(c2ccccc2O)S1
InChIKey: BMYPWEVZWIEMRP-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 278.36, ALogP 2.35, HBA 5, HBD 2, PSA 73.12, QED 0.87
Compound (SMILES): C=CCNCCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIKey: VEOLXQJODKLJIN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.32, ALogP 2.84, HBA 4, HBD 1, PSA 64.4, QED 0.32
Compound (SMILES): C=CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: PRMSONUFOPCKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.47, ALogP 4.19, HBA 6, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: DFUPXCUMYQVTGP-GFMRDNFCSA-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 445.56, ALogP 2.56, HBA 5, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): CC1NC2(C(=O)N(Cc3ccccc3)c3ccccc32)C2C(=O)N(c3ccccc3)C(=O)C12
InChIKey: ZKLSTLYBTHUDFT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 437.5, ALogP 3.23, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): O=C(O)c1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1
InChIKey: TYLPTGMQARBNQU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.72, ALogP 3.33, HBA 4, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)/C=C/c2ccccc2)n1
InChIKey: XSAMPDYYLMBKCE-CMDGGOBGSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 262.33, ALogP 2.35, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NWLCRJHSOYZHBJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 435.55, ALogP 3.12, HBA 7, HBD 0, PSA 90.19, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)cs1
InChIKey: RIJQWFXCWBENLP-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 394.47, ALogP 2.87, HBA 5, HBD 2, PSA 103.78, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1
InChIKey: BDBMRIPVHSVQIY-TWGQIWQCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.22, ALogP 1.24, HBA 4, HBD 1, PSA 68.54, QED 0.62
Compound (SMILES): CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1
InChIKey: FOLDBZBVJKOTQF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.45, ALogP 3.19, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)cc4)CC3)cc21
InChIKey: YMBBRFTWUIAWGK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.53, ALogP 2.83, HBA 6, HBD 2, PSA 94.88, QED 0.53
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccccc2)c(OC)c1
InChIKey: BOIDYUFUYAGDJV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.43, ALogP 3.45, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: SVCZXAXMRFPDKP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.3, ALogP 3.1, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): C=CCNC(=O)c1ccc(OC)cc1OC
InChIKey: ZVPNDARLMULCAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.26, ALogP 1.62, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: DDZIXOYVCDSJBM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 271.28, ALogP 2.76, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIKey: LGJBTFOFTLOYMR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.48, ALogP 3.86, HBA 9, HBD 2, PSA 101.23, QED 0.42
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1
InChIKey: AKQPPAICWFZEKH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.36, ALogP 2.17, HBA 7, HBD 0, PSA 82.67, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc23)C1
InChIKey: CXHSQLAKNRISGA-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 433.51, ALogP 4.4, HBA 6, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): COC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OC
InChIKey: WVRFGYIZBOGEKR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 519.62, ALogP 2.19, HBA 7, HBD 2, PSA 135.13, QED 0.51
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1
InChIKey: NBLRBAAUKAQSMU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505.46, ALogP 5.43, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1
InChIKey: ZPNJPDNXPHNZMD-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 491.45, ALogP 5.55, HBA 3, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(NC(=O)c2ccc(F)cc2)C3)cc1
InChIKey: NKEZYVHBLJLVIU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 366.48, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIKey: VRWZFWIYMPZMHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.37, ALogP 1.11, HBA 6, HBD 1, PSA 94.59, QED 0.76
Compound (SMILES): COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(O)nc2cc1OC
InChIKey: MBENVHPUZJYPSD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.52, ALogP 4.26, HBA 6, HBD 2, PSA 96.81, QED 0.41
Compound (SMILES): CC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: VNVASUAMCVJNIB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.33, ALogP 3.5, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: XZTZOKSJYMQMEN-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 = 33714 nM (pChEMBL 4.46999979019165)
Descriptors: MW 400.39, ALogP 3.06, HBA 7, HBD 1, PSA 124.84, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1
InChIKey: SBSRCSIBMKDION-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.37, ALogP 2.31, HBA 5, HBD 0, PSA 65.13, QED 0.76
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: YOZSMIXLZCQBQX-WMZHIEFXSA-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 421.45, ALogP 2.59, HBA 6, HBD 2, PSA 86.25, QED 0.67
Compound (SMILES): CCCOc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: ZWKUQWHFPHHISH-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 235.31, ALogP 2.55, HBA 4, HBD 2, PSA 50.8, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(c2ccccc2Cl)CC1
InChIKey: MZZSQPIRVIUDFP-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 321.85, ALogP 3.5, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: OEYJYVYTFSKKEI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.35, ALogP 2.61, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)c1ccc(OC)cc1
InChIKey: IXXFSFDQFAVXEB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.48, ALogP 4.39, HBA 6, HBD 2, PSA 98.78, QED 0.52
Compound (SMILES): COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1C
InChIKey: TZGJLEFQFYYRDS-QBILMKHKSA-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 457.54, ALogP 2.72, HBA 8, HBD 1, PSA 117.18, QED 0.56
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: YYYQCDATCIICKT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.34, ALogP 3.37, HBA 5, HBD 2, PSA 68.06, QED 0.61
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1cccc(OC)c1
InChIKey: MAPVNYZODLMMEJ-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 294.35, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1/C=C/c1ccccc1
InChIKey: IXCSPYVIFXGDRD-FDSKXBDWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.63, ALogP 7.92, HBA 1, HBD 0, PSA 20.31, QED 0.21
Compound (SMILES): COc1ccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])cc1
InChIKey: WQWNBRGPIFQDJL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.44, ALogP 4.08, HBA 6, HBD 1, PSA 76.87, QED 0.43
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCc2ccco2)c2ccccc21
InChIKey: RJVXGJXZHGXNKL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.31, ALogP 3.13, HBA 6, HBD 1, PSA 90.31, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccc(OC)c3)ccc2C)cc1
InChIKey: PFAMKNZCQVOWBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.55, ALogP 3.18, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: GPLYEGKLYDKKAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.21, ALogP 2.55, HBA 3, HBD 2, PSA 58.2, QED 0.9