lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4ccc(C)cc34)CC2)cc1
InChIKey: GQVOIJALBXYCPR-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 364.45, ALogP 3.43, HBA 5, HBD 0, PSA 45.92, QED 0.66
Compound (SMILES): CCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: WGRVAGIQTHEEQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.28, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)c1
InChIKey: DPUSCPBFTQUTEI-ZRDIBKRKSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 557.64, ALogP 5.13, HBA 7, HBD 1, PSA 110.97, QED 0.37
Compound (SMILES): Cc1cc(OCC#N)nc(N)n1
InChIKey: DREDSUDHLUTJTN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 164.17, ALogP 0.27, HBA 5, HBD 1, PSA 84.82, QED 0.68
Compound (SMILES): CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1)C1CCOCC1
InChIKey: HVLLNVUIYQYKDS-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 363.43, ALogP 1.15, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccccc1Cl
InChIKey: IJXWVMXFQBODTA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 261.71, ALogP 3.06, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C(O)CCN1C(=O)CC(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C1=O
InChIKey: RUNZHYJYFNPERT-GHXNOFRVSA-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 424.89, ALogP 2.14, HBA 6, HBD 1, PSA 94.99, QED 0.44
Compound (SMILES): CCCn1c(C2CCCN2c2nc(C)cs2)nc2cc(Cl)c(Cl)cc21
InChIKey: QJPYYKHPGHQRMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.36, ALogP 5.86, HBA 5, HBD 0, PSA 33.95, QED 0.55
Compound (SMILES): COCCCn1cnc2oc3nc4ccccc4nc3c2c1=O
InChIKey: BYMOXSJOXJUTRJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.31, ALogP 2.12, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): CC(C)NC(=O)CSc1nc(-c2ccccc2)cs1
InChIKey: OGCNRFYNQMRRHC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.43, ALogP 3.43, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1
InChIKey: RCDLNDZUDGQHBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.54, ALogP 2.27, HBA 5, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1ccc(F)c2ccccc12
InChIKey: XSCFBUZHNYWVJO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.39, ALogP 3.59, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1cccs1
InChIKey: LXXCHUVPDPYLBJ-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.51, ALogP 4.01, HBA 8, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): NC(C(=O)O)C1CC(Cl)=NO1
InChIKey: QAWIHIJWNYOLBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 178.57, ALogP -0.26, HBA 4, HBD 2, PSA 84.91, QED 0.61
Compound (SMILES): COc1cc(CC(CC(=O)O)CC(C)OCc2ccccc2)cc(OC)c1
InChIKey: XTQXBGGKYKPJDW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.46, ALogP 4.33, HBA 4, HBD 1, PSA 64.99, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N
InChIKey: VQKNFXCTPFOWDD-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 399.5, ALogP 4.99, HBA 8, HBD 2, PSA 90.38, QED 0.44
Compound (SMILES): C=CCOc1ccccc1CN1CCCCCC1
InChIKey: GSGIRZULBJBGNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.37, ALogP 3.63, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCNC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIKey: ZCECXPQPCJMVND-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.75, ALogP 1.14, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=Nc1c(O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIKey: OGWLGDJMTQWHFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.27, ALogP 4.81, HBA 4, HBD 1, PSA 54.59, QED 0.7
Compound (SMILES): CN1CCN(C(S)=Nc2ccccc2Cl)CC1
InChIKey: FJTLBTQSROHZAD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.8, ALogP 2.5, HBA 2, HBD 1, PSA 18.84, QED 0.48
Compound (SMILES): Cc1ccccc1CN1C(=O)C2(c3ccccc31)N(c1ccccc1)C(=O)CS2(=O)=O
InChIKey: ODUKOYUMJJUQHW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 432.5, ALogP 3.16, HBA 4, HBD 0, PSA 74.76, QED 0.64
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccs1
InChIKey: OITYULKGRPWBQY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.4, ALogP 1.78, HBA 5, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Cc1nc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)nn2c(O)c1Cc1ccccc1
InChIKey: WVAKALSAFFNPPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 4.28, HBA 6, HBD 2, PSA 92.41, QED 0.52
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIKey: SGUARUOUJKVVJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.32, ALogP 0.5, HBA 5, HBD 0, PSA 77.51, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NCCN3C(=O)CCC3=O)c([N+](=O)[O-])c2)cc1
InChIKey: UPPMLZFTRRXMJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.4, ALogP 2.42, HBA 7, HBD 2, PSA 130.88, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)CC1
InChIKey: KMCFRHCUBBYNPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.42, ALogP 1.67, HBA 6, HBD 2, PSA 103.97, QED 0.76
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: HSRRYQAMGORNRW-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 410.47, ALogP 3.69, HBA 5, HBD 3, PSA 127.36, QED 0.45
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: HXFDGXFPVQLJKO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.36, ALogP 2.28, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1
InChIKey: KJMJRLZLLKJRSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.48, ALogP 1.67, HBA 6, HBD 1, PSA 109.16, QED 0.76
Compound (SMILES): Nc1ccccc1C(=O)NCCN1CCNC1=O
InChIKey: WJBHSVYXUTTXRV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 248.29, ALogP 0.02, HBA 3, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c2c1C
InChIKey: BTQOHORKHHDGPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.64, ALogP 3.55, HBA 7, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: MMMHDVKNMWOUNI-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 393.32, ALogP 3.42, HBA 5, HBD 1, PSA 93.83, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3ccccn3n2)CC1
InChIKey: YLNAAFSWYCZZKP-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 316.36, ALogP 1.69, HBA 5, HBD 1, PSA 75.94, QED 0.93
Compound (SMILES): O=C(Cn1ccc(=O)[nH]c1=O)NCCO
InChIKey: KCNCACYPWQXPTG-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 213.19, ALogP -2.35, HBA 5, HBD 3, PSA 104.19, QED 0.52
Compound (SMILES): COCCOc1cc(NC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: TVOKJTDAKJYHBU-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 340.21, ALogP 4.27, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc3c(c2)OCO3)c2c1CCCC2
InChIKey: ZIYVMPVLRJZJRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 3.29, HBA 5, HBD 1, PSA 92.06, QED 0.81
Compound (SMILES): COC(=O)c1c(O)nc2ccccc2c1N
InChIKey: SFDOHYBYVRFLCE-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 218.21, ALogP 1.31, HBA 5, HBD 2, PSA 85.44, QED 0.7
Compound (SMILES): Fc1ccc(CN=C(S)NCc2ccccc2)cc1
InChIKey: GXMWVNSWYSPIDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.36, ALogP 3.4, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc(F)cc1
InChIKey: LLIVKIOAAJAUCX-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 431.51, ALogP 3.64, HBA 6, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)C1
InChIKey: ZCCQWRLDAWCWSR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.5, ALogP 2.18, HBA 7, HBD 0, PSA 94.39, QED 0.55
Compound (SMILES): Cc1cc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3nnc(C)c-3c2N)ccc1Cl
InChIKey: LEGODHYXCPFYGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.92, ALogP 4.63, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1
InChIKey: JNQCFZQNFFVHDL-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 409.47, ALogP 4.74, HBA 7, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIKey: PQWVFNGJHYSADZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 376.5, ALogP 3.58, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN(C(N)=S)c1ccccc1
InChIKey: MCWZNJNWGQPUGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 166.25, ALogP 1.37, HBA 1, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): CCOC(=O)CCCn1c(C)nc(=O)c(-c2ccccc2)c1C
InChIKey: PWAANLGNWLQFAR-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 314.39, ALogP 2.87, HBA 5, HBD 0, PSA 61.19, QED 0.77
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)NC3CCCC3)o2)no1
InChIKey: DCIBYKPFOAKZRE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.36, ALogP 2.18, HBA 7, HBD 1, PSA 94.05, QED 0.85
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2ccccc2)CC1
InChIKey: FDQSRUXKHKOTHX-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 384.44, ALogP 2.75, HBA 6, HBD 1, PSA 87.95, QED 0.58
Compound (SMILES): Cc1ccc2scc(N3CCCCC3)c(=O)c2c1
InChIKey: PKUPCFDVXJVZFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.37, ALogP 3.56, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNS(C)(=O)=O
InChIKey: MNHJRYSNYUHZPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.44, ALogP 1.96, HBA 5, HBD 1, PSA 81.06, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)ccn(Cc2cccc(Cl)c2)c1=O
InChIKey: MZDZRITYUUKHOF-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 320.78, ALogP 4.09, HBA 3, HBD 0, PSA 45.79, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: XYQATWMKJHDXPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.39, ALogP 2.39, HBA 5, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(C)n1C1(CCCC1)C2
InChIKey: XMFJHANHXYIDSH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.37, ALogP 3.1, HBA 5, HBD 0, PSA 49.17, QED 0.85
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cncc(Cl)c2)on1
InChIKey: NIWCOYMWMAGILB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.87, ALogP 4.43, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): Cl.Fc1ccc([C@H]2CCNCC2COc2ccc3c(c2)OCO3)cc1
InChIKey: GELRVIPPMNMYGS-JZABEEBUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: GZFQZRDRNUZKAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.86, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): Cn1c(=O)c(-c2cccc(F)c2)nc2cncnc21
InChIKey: GTLJCYGXAQEFSO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.24, ALogP 1.53, HBA 5, HBD 0, PSA 60.67, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)n1
InChIKey: ZRMQWNCKTYPFMP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.34, ALogP 3.85, HBA 3, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: WVHGNORBOLYFOH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.45, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: HFYZIIYHIGTAII-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.33, ALogP 3.19, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCCC(=O)N1CCCC(c2nc(O)c3nnn(Cc4cc(C)ccc4C)c3n2)C1
InChIKey: ZSFSQWIZDQUIDE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.53, ALogP 3.49, HBA 7, HBD 1, PSA 97.03, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)CC1
InChIKey: JYDNGGLSEWJSMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.47, ALogP 1.19, HBA 6, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1ccc(Cl)cc1
InChIKey: BTMZOHUADCNNBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.93, ALogP 3.59, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)Nc1cc(F)ccc1F
InChIKey: ODIPNAYNDZLZKM-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 403.37, ALogP 2.69, HBA 7, HBD 2, PSA 105.29, QED 0.5
Compound (SMILES): CC(NC(=O)Cn1c(NCCO)nc2ccccc21)C1CC2CCC1C2
InChIKey: IMMAGYGNFBATCG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 356.47, ALogP 2.38, HBA 5, HBD 3, PSA 79.18, QED 0.71
Compound (SMILES): CCc1noc(C)c1C(=O)NCCc1ccccc1
InChIKey: YYXULMOVUGTUSE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.32, ALogP 2.52, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1
InChIKey: YNXWULMAAFQKGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.61, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): COC(=O)Cn1c(C(O)c2ccccc2)nc2ccccc21
InChIKey: SBCXFZQMSVPTPA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 2.29, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: TVUJCQHMLJWMHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.54, ALogP 3.79, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CCCC[S+]([O-])c1snnc1C
InChIKey: UZQJYSZUYSSLTP-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 204.32, ALogP 1.75, HBA 4, HBD 0, PSA 48.84, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIKey: JDVIBASNOTYKSC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.37, ALogP 4.9, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: HTCZTEHLEHHYDC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.92, ALogP 3.83, HBA 6, HBD 0, PSA 62.47, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cc(C)ccn2)cc1
InChIKey: ICHWMYZYOBOOGZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.39, ALogP 4.06, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1
InChIKey: HWUQDPYFEJQWKZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.76, ALogP 3.37, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)CSc3nc(C)cc(C)n3)SC2)cc1
InChIKey: QOUIZKFQJSXLDR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.52, ALogP 3.12, HBA 7, HBD 1, PSA 79.6, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1
InChIKey: KPZPKJXZAQHWHC-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 528.57, ALogP 2.8, HBA 8, HBD 2, PSA 120.66, QED 0.34
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc2c1=O
InChIKey: IBIRXXCWYDCEDD-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 426.52, ALogP 3, HBA 6, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)c1C
InChIKey: SBBMACXIYVDNIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.54, ALogP 4.93, HBA 5, HBD 1, PSA 77.4, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIKey: FFEJMKMYJLKOID-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.27, ALogP 2.21, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AONVOCNXAUVZQA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.11, ALogP 5.03, HBA 5, HBD 2, PSA 91.5, QED 0.23
Compound (SMILES): Cc1ccc2[nH]c(SCc3cn4c(C)cc(C)nc4n3)nc2c1
InChIKey: IDCSRADVGVLART-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 323.43, ALogP 3.82, HBA 5, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ZOXREYRWMQBJGM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 533.4, ALogP 4.69, HBA 6, HBD 1, PSA 105.92, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1
InChIKey: TVARUANVZMVOIU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.01, ALogP 3.29, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: GIGLAPQDMSNSIJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4650.18 nM (pChEMBL 5.329999923706055)
Descriptors: MW 283.35, ALogP 1.18, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): O=C(COc1ccccc1)OCc1cc(=O)n2nc(-c3cccs3)sc2n1
InChIKey: PJSVPKNFQTWEHH-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.45, ALogP 3, HBA 9, HBD 0, PSA 82.79, QED 0.46
Compound (SMILES): c1ccc2c([C@@H]3CCN(CCN4CCOCC4)C3)c[nH]c2c1
InChIKey: JMFQVIVSVILMKK-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.42, ALogP 2.29, HBA 3, HBD 1, PSA 31.5, QED 0.94
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: GWRLQYXJWRPPCU-ACJJPTOESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.54, ALogP 2.99, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: HLSJUEZJPMMCBZ-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 356.45, ALogP 3.71, HBA 5, HBD 1, PSA 75.02, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)CCl)sc1C(=O)N(C)C
InChIKey: FZXQXMAUQGRMHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.73, ALogP 1.33, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COC(=O)NN=C(S)NCc1ccccc1
InChIKey: SERXVEJCZSMVKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.3, ALogP 1.33, HBA 3, HBD 3, PSA 62.72, QED 0.32