lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(CN2CCN(C(=O)CC(NC(=O)c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MKSDYYPRARAJIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 3.76, HBA 4, HBD 1, PSA 76.44, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCNC(=O)C2)ccc1Cl
InChIKey: ZKFJMNRZMDXPRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.85, ALogP -0.04, HBA 5, HBD 2, PSA 98.82, QED 0.75
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1
InChIKey: QHPLVOGJTWERNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 4.13, HBA 6, HBD 2, PSA 100.86, QED 0.66
Compound (SMILES): Cc1nc2sc3c(c2c(=O)o1)CCC3
InChIKey: PGKSCHJJGGOMPM-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 207.25, ALogP 2.05, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)c1
InChIKey: HGXLSHFJAZPHPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.38, ALogP 3.46, HBA 7, HBD 0, PSA 94.53, QED 0.52
Compound (SMILES): CC(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: PPYJQGBEZQOXHC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 210.28, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: ZGWWELGPLOWXKF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.41, ALogP 2.16, HBA 7, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): CN1CCN(C(=O)COc2ccc(C(C)(C)C)cc2Br)CC1
InChIKey: FLYJUIZOVNRWKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.3, ALogP 2.9, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2sccc12
InChIKey: SGDWEZFLOLHYRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.37, ALogP 2.94, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1
InChIKey: CPBMLQMVWFSZBW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.35, ALogP 4.07, HBA 5, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O
InChIKey: OPIVQEDEEDQGNN-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 411.46, ALogP 3.15, HBA 6, HBD 2, PSA 102.42, QED 0.55
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCc2ccccc21
InChIKey: AHOAXXRTPZAATQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.47, ALogP 4.95, HBA 3, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): Cc1ccn2cc(CCNS(=O)(=O)c3ccc4c(c3)CCCC4)nc2c1
InChIKey: YWZPGJLAZJTSAV-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 369.49, ALogP 3.04, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)N1CCCCC1
InChIKey: BHHPWCKBDPKEGO-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 387.44, ALogP 2.76, HBA 7, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): CCOC(=O)c1cn2nc(Oc3ccc(OC)cc3)ccc2n1
InChIKey: FJHHOYYOUAKNQS-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 313.31, ALogP 2.71, HBA 7, HBD 0, PSA 74.95, QED 0.67
Compound (SMILES): CCc1ccc(OCc2ccc(C(=O)NCc3ccccn3)o2)cc1
InChIKey: UAUHBRCHPWJVAK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.39, ALogP 3.75, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): Cn1c(CNC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1
InChIKey: AERJPFUBOKHEMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.9, ALogP 4.08, HBA 5, HBD 2, PSA 71.84, QED 0.62
Compound (SMILES): CC1=CC(C)C(CN(CCC[N+](C)(C)C)C(=O)Nc2ccccc2)C(C)C1.[I-]
InChIKey: OWLZYACQJGWPNT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.58, ALogP 4.86, HBA 1, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1ccc(CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: BCBVZCFHSAPPTI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.63, ALogP 3.79, HBA 6, HBD 2, PSA 101.19, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccncc1
InChIKey: ACUCQBLIAFXAOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 246.7, ALogP 2.67, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2F)nc1-c1ccc(C)cc1
InChIKey: XBLHLFIWLVZQOL-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 430.55, ALogP 6.73, HBA 3, HBD 0, PSA 33.2, QED 0.34
Compound (SMILES): CCCCCC1=C2CNC(C)(C(=O)OC)C=C2C(C)C1=O
InChIKey: GVYBLULXPGWFLG-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.39, ALogP 2.54, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccco1)Cc1cccs1
InChIKey: CUUWSAHQDSNURW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 5.15, HBA 5, HBD 0, PSA 59.48, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)c2ccco2)n1
InChIKey: GGLAFSACVXPVOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.43, ALogP 4.3, HBA 5, HBD 1, PSA 68.02, QED 0.45
Compound (SMILES): O=C(NCCCO)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JDEUEQNIHSBUST-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 472.52, ALogP 1.03, HBA 7, HBD 3, PSA 103.37, QED 0.39
Compound (SMILES): O=C(NCc1ccco1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: YMMUYVVSLVQQMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.46, ALogP 3.11, HBA 7, HBD 1, PSA 110.21, QED 0.44
Compound (SMILES): COC(=O)c1cc2sc(C)cc2n1Cc1ccc(Br)cc1F
InChIKey: IIORSRJUYCXHCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.25, ALogP 4.75, HBA 4, HBD 0, PSA 31.23, QED 0.61
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21
InChIKey: RGHMGVRHYMHHPL-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 344.8, ALogP 2.88, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: GBRCEHJRYNZBFN-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 301.43, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): c1ccc2c(N3CCCCC3)nc(N3CCOCC3)nc2c1
InChIKey: DTXHHUHYEOQROH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 298.39, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12
InChIKey: FQEQMASDZFXSJI-UPJWGTAASA-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 244.34, ALogP 1.82, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CCc1ccc(N(CC)C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc1
InChIKey: IXIJRTYUHKHIOS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.52, ALogP 4, HBA 5, HBD 0, PSA 68.09, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NN=C(S)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-]
InChIKey: RUOBGDINBKJHFC-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 399.26, ALogP 4.25, HBA 4, HBD 3, PSA 96.63, QED 0.24
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)C(c3ccco3)C2)cc1
InChIKey: RRPSQEKIZDGOBQ-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 449.49, ALogP 3.11, HBA 6, HBD 0, PSA 100.26, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)cc1
InChIKey: DTSYWKDHADVWAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 2.2, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl
InChIKey: UKPBEPCQTDRZSE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.39, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)CC1
InChIKey: ZXFUGATYYLSRLL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4463 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.52, ALogP 2.2, HBA 8, HBD 1, PSA 108.64, QED 0.61
Compound (SMILES): CC(=O)N(c1nnc(-c2cccc(C)c2)s1)C1CCCC1
InChIKey: KSOFYBQWPSPROS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.42, ALogP 3.81, HBA 4, HBD 0, PSA 46.09, QED 0.87
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: VMSBWVMXFXIZAZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 3.1, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: SJUIXMOZAFNKDQ-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 254.14, ALogP 2.24, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C
InChIKey: IKPUCCYGNBGAAA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.47, ALogP 1.32, HBA 6, HBD 0, PSA 71.85, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PDKINHKRRZJYHT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.54, ALogP 2.49, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIKey: JLWBOIBVEJWNGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.58, ALogP 4.68, HBA 7, HBD 0, PSA 64.13, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIKey: SGUFYBVSBWCFRO-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 447.9, ALogP 4.21, HBA 8, HBD 1, PSA 103.55, QED 0.38
Compound (SMILES): COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3c(C)cc(C)cc3C)CC2)cc1Cl
InChIKey: CLICNYQSRZRSBM-BQYQJAHWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 588.13, ALogP 5.79, HBA 7, HBD 1, PSA 110.97, QED 0.36
Compound (SMILES): COCCn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: SFVVMJVFUKCYCD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.49, ALogP 2.12, HBA 7, HBD 0, PSA 74.93, QED 0.64
Compound (SMILES): Brc1ccccc1-c1nnc(COc2ncnc3c2cnn3-c2ccccc2)o1
InChIKey: AFEAQYBXVUDKCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.27, ALogP 4.21, HBA 8, HBD 0, PSA 91.75, QED 0.4
Compound (SMILES): Cc1csc(NC(=O)C2C3C=CC(O3)C2C(=O)O)n1
InChIKey: WJRPHTSFHUPAIQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.31, ALogP 1.04, HBA 5, HBD 2, PSA 88.52, QED 0.81
Compound (SMILES): CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=N)N21
InChIKey: BULPGIOVRUGTLT-AXPJIBDUSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 47269 nM (pChEMBL 4.329999923706055)
Descriptors: MW 534.6, ALogP 2.47, HBA 10, HBD 1, PSA 155.62, QED 0.33
Compound (SMILES): Cc1cc(C)nc(-n2ncc3c2CC(c2cccc(Cl)c2)CC3=O)n1
InChIKey: OWYNXKACNPELSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 352.83, ALogP 3.85, HBA 5, HBD 0, PSA 60.67, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc(CSc4ccc(C)cc4)c(C)o3)cc2)cc1Cl
InChIKey: JLXWJSKTNJEZMU-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 479, ALogP 7.17, HBA 5, HBD 1, PSA 64.36, QED 0.29
Compound (SMILES): CCCC(=O)C1=C(NC(C)(C)C)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: CHAPDRJHOFNNOF-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 323.43, ALogP 2.79, HBA 5, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): Cc1cccc(Nc2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])c1
InChIKey: WSFYSLJTOJPZGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.39, ALogP 1.77, HBA 8, HBD 2, PSA 113.45, QED 0.64
Compound (SMILES): CC1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NCCc2ccccc2)C1=O
InChIKey: QDFXKIYICDEOSR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 423.47, ALogP 1.97, HBA 5, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1[N+](=O)[O-]
InChIKey: KJIHZFWTKWJZAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.35, ALogP 2.22, HBA 6, HBD 0, PSA 106.82, QED 0.2
Compound (SMILES): CC(C(=O)NN=C(c1ccccc1)c1ccccc1)N1CCCC1
InChIKey: WCYCWOUIYVIIQW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.42, ALogP 3.04, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): COP1(=O)C=C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)O1
InChIKey: PIHSYEZZJNURHZ-OFWYZHODSA-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 452.43, ALogP 3.93, HBA 7, HBD 0, PSA 116.05, QED 0.36
Compound (SMILES): CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIKey: CGHNBAZJVGDQEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.54, ALogP 3.32, HBA 5, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc2N2CCOCC2)cc1
InChIKey: YAUJTLFCMSYRTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.62, ALogP 3.79, HBA 6, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): CC1=C(C)CC(C(=O)Nc2cccc([N+](=O)[O-])c2)C(C(=O)O)C1
InChIKey: GILTVGMGRNATNP-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 318.33, ALogP 2.98, HBA 4, HBD 2, PSA 109.54, QED 0.5
Compound (SMILES): CCOc1ccc(N2CC(C(=O)OCC(=O)NCc3ccccc3)CC2=O)cc1
InChIKey: RLOPAFXMFPHMOV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.44, ALogP 2.3, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(COCC(F)(F)C(F)F)o1
InChIKey: TXARXIJYBYDDJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.7, ALogP 4, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Cl)cc3)ccnc2n(C)c1=O
InChIKey: FGMVWFFYSYOBIG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.73, ALogP 1.95, HBA 5, HBD 0, PSA 56.89, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21
InChIKey: YLDDJNSEZPRMKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.48, ALogP 3.63, HBA 8, HBD 1, PSA 104.7, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1
InChIKey: IOUQWPADOINHIS-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 381.87, ALogP 4, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CCN(CC)CCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIKey: KCGDIPHRRPJODH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.63, ALogP 4.49, HBA 8, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Cl)cc1
InChIKey: MIUWBRNYJCOGQK-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 345.82, ALogP 3.25, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccnc1
InChIKey: LDRTUFKOZGMDNZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.38, ALogP 2.85, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NN=C1CCCCC1
InChIKey: YHSJLBYTORTYSJ-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 315.2, ALogP 3.81, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): C=CCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChIKey: SVYCCVDCAYSGGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.37, ALogP 1.59, HBA 5, HBD 2, PSA 85.25, QED 0.44
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: YQSYMRHLVVRFLS-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.35, ALogP 5.32, HBA 2, HBD 0, PSA 18.04, QED 0.53
Compound (SMILES): CCOCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIKey: CCMDXEKUISYREW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 1, PSA 86.36, QED 0.53
Compound (SMILES): COC(c1ccccc1)c1nnc(CCC(=O)NC2C3CC4CC(C3)CC2C4)o1
InChIKey: NVJYNYLCBDYPBG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 395.5, ALogP 3.68, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCc1ccc(F)cc1)n(C)c(=O)c(=O)n2C
InChIKey: WBXPPGWNQOPEDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.42, ALogP 1.16, HBA 6, HBD 1, PSA 90.17, QED 0.68
Compound (SMILES): O=C(O)C(O)C(O)C(=O)O.OCc1cccnc1
InChIKey: NPORIZAYKBQYLF-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 109.13, ALogP 0.57, HBA 2, HBD 1, PSA 33.12, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1C
InChIKey: CRSZJSGJXBJTMF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.56, ALogP 4.12, HBA 5, HBD 0, PSA 35.5, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: YONIPPYJSKRCNX-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 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cccs1)NCc1ccc2c(c1)OCO2
InChIKey: AVOFGCLHPJXSGN-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 319.34, ALogP 1.95, HBA 6, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCOCCCNC(=O)CCc1nnc2ccc(N3CCN(c4cccc(OC)c4)CC3)nn12
InChIKey: IUXDSYUYZAXRJP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 467.57, ALogP 1.93, HBA 9, HBD 1, PSA 97.12, QED 0.43
Compound (SMILES): CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1
InChIKey: GUMQOTKFTONCKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.34, ALogP 3.38, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CCOc1ccc2nc3cc(/N=N\c4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: QNWGRUNKGVWOTA-RQZHXJHFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.42, ALogP 4.34, HBA 8, HBD 3, PSA 137.79, QED 0.36
Compound (SMILES): COc1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: HTWMYMMRMYGGJL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.36, ALogP 2.99, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: MOAYQPPWNLQINH-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 414.51, ALogP 4.69, HBA 6, HBD 1, PSA 63.42, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1
InChIKey: XSZSBMBHDGQDRH-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 350.42, ALogP 2.7, HBA 5, HBD 2, PSA 86.71, QED 0.87
Compound (SMILES): COC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2C)c1C(=O)OC
InChIKey: CAYVZMSCSCGEQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.76, ALogP 1.45, HBA 8, HBD 1, PSA 112.41, QED 0.8
Compound (SMILES): CCOC(=O)c1[nH]c(CSc2nnnn2-c2ccccc2C)c(C(=O)OCC)c1C
InChIKey: KOJWSXXWBAEOSU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.5, ALogP 3.25, HBA 9, HBD 1, PSA 111.99, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1N=CCC1(O)c1ccc(Cl)cc1
InChIKey: ZXFKYRGIISOUSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.19, ALogP 3.67, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c(C)c1
InChIKey: YTWYPMBAJSYMJO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.42, ALogP 3.82, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): N#Cc1c(NC(=O)CCC(=O)O)ccc2ccccc12
InChIKey: QBAJQKUIUQGUSG-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 2.51, HBA 3, HBD 2, PSA 90.19, QED 0.89
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCN(C(C)C)C(C)C)c1
InChIKey: AISWMQDPEPWOTN-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 359.26, ALogP 2.52, HBA 5, HBD 0, PSA 51.54, QED 0.73