lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(NC(C)(C)C(=O)O)n1
InChIKey: FJGGQSQOYIRBGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.25, ALogP 1.37, HBA 4, HBD 2, PSA 75.11, QED 0.79
Compound (SMILES): CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)COc2cccc(C)c2)CC1
InChIKey: GFXVDZRXPXHTOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 4.72, HBA 6, HBD 1, PSA 84.25, QED 0.38
Compound (SMILES): Cn1cc2ccc([N+](=O)[O-])cc2n1
InChIKey: RJFYXEGJMSZKIR-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 177.16, ALogP 1.48, HBA 4, HBD 0, PSA 60.96, QED 0.49
Compound (SMILES): CCN(CC)/C(Sc1ccccc1)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-]
InChIKey: BSSHFVDKNXCJFP-WYMLVPIESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 381.71, ALogP 5.45, HBA 4, HBD 0, PSA 46.38, QED 0.27
Compound (SMILES): CC(=O)N1CCC(C(=O)OCc2ccccc2F)(c2ccccc2)CC1
InChIKey: PFHACGWGZQBXBM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.41, ALogP 3.45, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN2C(=O)CNC2=O)c1
InChIKey: YSOXNRPNUGIUBL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.28, ALogP 0.79, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1
InChIKey: SYVSBLUQSDSWKQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.42, ALogP 3.79, HBA 6, HBD 1, PSA 94.32, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1
InChIKey: ZEOZXKVHGPQBQI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.28, ALogP 2.1, HBA 4, HBD 1, PSA 62.13, QED 0.93
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: KYEAAILAIPUQBY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.57, ALogP 2.82, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC
InChIKey: RBLLPUPEVGDVEE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.61, ALogP 2.96, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)CC(n3c(CCCCO)nc4ccccc43)C2=O)cc1
InChIKey: AFJCCTXJVFVHQQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.44, ALogP 2.86, HBA 6, HBD 1, PSA 84.66, QED 0.49
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NCc2ccccc2Cl)cc1
InChIKey: CDBHAFCWJRUVKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.82, ALogP 4.01, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2[nH]1
InChIKey: ADMPUFZQCOSOLT-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 308.34, ALogP 3.14, HBA 3, HBD 2, PSA 63.35, QED 0.78
Compound (SMILES): CCCCN(CC)C(=O)c1ccccc1Oc1ccccc1
InChIKey: VGPGEYGHEHDZNN-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 297.4, ALogP 4.74, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOc1ccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: VDUOZTIEJCEXDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.47, ALogP 3.41, HBA 5, HBD 1, PSA 69.56, QED 0.56
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1c2c(nc3ccccc13)CCCC2
InChIKey: UEKIAYLDIQBRNP-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 386.45, ALogP 3.86, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C
InChIKey: CVOJVKHTUZAMEM-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 390.48, ALogP 3.24, HBA 4, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIKey: XEBYXQWYXPDUEW-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 325.32, ALogP 1.16, HBA 6, HBD 2, PSA 88.91, QED 0.81
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1
InChIKey: DQDGITNLMCACDI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.45, ALogP 4.38, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1
InChIKey: LFFXHGUHRFCUGE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.38, ALogP 1.69, HBA 6, HBD 0, PSA 96.9, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1
InChIKey: DIONZVGMFIWOIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.25, ALogP 1.66, HBA 3, HBD 2, PSA 71.34, QED 0.79
Compound (SMILES): N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2
InChIKey: RMQNQDLBZOPXTA-LCYFTJDESA-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 309.33, ALogP 2.98, HBA 6, HBD 0, PSA 97.64, QED 0.49
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIKey: SAJUMWGDQUCTNA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.52, ALogP 3.74, HBA 6, HBD 2, PSA 107.82, QED 0.37
Compound (SMILES): Cc1cc2ccccc2nc1SCC(=O)NC1CCCC1
InChIKey: KSNHAYPXAFVAKO-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 300.43, ALogP 3.69, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCOC(=O)CNC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIKey: BUDIZLAVCWZRJZ-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 310.74, ALogP 1.12, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): COc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1
InChIKey: LYNQGMKEMAPWOT-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 350.4, ALogP 2.81, HBA 6, HBD 2, PSA 101.66, QED 0.74
Compound (SMILES): Cl.Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2sccc21
InChIKey: ODQZKHNMTQZOFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.47, ALogP 2.93, HBA 6, HBD 0, PSA 46.94, QED 0.7
Compound (SMILES): Cc1cccc(CC2SC(N)=NC2=O)c1.Cl
InChIKey: NENWQPBHMGAWQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.3, ALogP 1.49, HBA 3, HBD 1, PSA 55.45, QED 0.82
Compound (SMILES): O=C(NC1CC1)c1ccc(CSCc2cccc(F)c2)o1
InChIKey: WPFGPJWFQGDTLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.37, ALogP 3.74, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cc(O)nc3ccccc23)cc1
InChIKey: IITYMCVNOBOBLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.36, ALogP 3.06, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): O=C(OCc1cncs1)c1ccccc1Cl
InChIKey: XHKAQVHKZGNIAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.71, ALogP 3.15, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(F)ccc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: LXJGMPTWXHCYIF-VMPITWQZSA-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 434.49, ALogP 2.82, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc(Br)c(C)n1
InChIKey: DRVCRFHSCXMFFQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.62, ALogP 4.07, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4)CC3)cc21
InChIKey: KNFYHYZOQDUIEM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.42, ALogP 1.75, HBA 7, HBD 0, PSA 93.62, QED 0.5
Compound (SMILES): Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3)cc2)c(C)c1
InChIKey: MYXNILDFFUROER-HYARGMPZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.48, ALogP 5.88, HBA 3, HBD 1, PSA 62.12, QED 0.4
Compound (SMILES): c1ccc(-c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cc1
InChIKey: UWWDQJRBOHTCEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.3, ALogP 1.91, HBA 7, HBD 0, PSA 74.31, QED 0.58
Compound (SMILES): Cl.Clc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1
InChIKey: QPLLUOWBRUFDDA-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 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C(C)C)cc1Cl
InChIKey: IJNBPYFLMYJQBE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.04, ALogP 5.04, HBA 5, HBD 2, PSA 96.86, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)NC1CCCCC1
InChIKey: BZSIUMLEFGANJH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.32, ALogP 3.02, HBA 2, HBD 3, PSA 69.81, QED 0.77
Compound (SMILES): Cc1sc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br
InChIKey: VOJNSMMJLMDAFT-GHXNOFRVSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7459 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.22, ALogP 4.16, HBA 4, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccn4)n(C)c3nc12
InChIKey: XFCFAHNXKJUBLA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.38, ALogP 1.82, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): CCOC(=O)CSC(CC)C(=O)Nc1nnc(C(C)C)s1
InChIKey: TWWDEDZOSWVACB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.46, ALogP 2.67, HBA 7, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): CCC1CCCCN1C(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: KZIFYLLSLGKPRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 2.51, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCCC3)c2)cc1
InChIKey: OUMDQOXLJOJALL-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 446.57, ALogP 4.8, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc[nH]1
InChIKey: MMJXRHGQHYDTRP-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 234.69, ALogP 2.6, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCn1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)cn1
InChIKey: ZTJZHIWSSAIWIL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.45, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: CNKNJPXFMXFWCZ-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 417.51, ALogP 4.26, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): Cn1c(SCC(=O)NC2CCCC2)nc2cccnc21
InChIKey: SNRIKQHZGFQOHF-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 290.39, ALogP 2.12, HBA 5, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): O=C(O)c1cccnc1SC1CC(=O)N(c2ccc(OC(F)F)cc2)C1=O
InChIKey: NTXUOUQVJJRNGM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.36, ALogP 2.81, HBA 6, HBD 1, PSA 96.8, QED 0.75
Compound (SMILES): CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)S1
InChIKey: ILRBYLNWMLZZKG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4.36, HBA 3, HBD 1, PSA 44.7, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1
InChIKey: TYHSPMPGRFODKV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.38, ALogP 4.25, HBA 4, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CC3)c(C)o2)c1
InChIKey: PNBDHPVELLLJCU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.42, ALogP 1.85, HBA 6, HBD 1, PSA 98.5, QED 0.81
Compound (SMILES): Cn1ncc2c(Nc3ccc4ccccc4c3)ncnc21
InChIKey: GZKDFVLASZBIFV-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 275.31, ALogP 3.26, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COc1cccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: SWUPZLQAIBDFML-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.62, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: XNYZXGUPSDYLQR-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 449.26, ALogP 5.22, HBA 5, HBD 1, PSA 98.02, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)C1(c2ccccc2)CCCC1
InChIKey: RICABULQKIARKN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.38, ALogP 4.15, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ABRGGILZLICGJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.21, ALogP 2.98, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: MTZMUQPKTSSFOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.43, ALogP 3.42, HBA 1, HBD 0, PSA 6.25, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CCN1CCc2ccccc21
InChIKey: CAHJSWKXQYHACS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.56, ALogP 3.44, HBA 4, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cc1cc(OCCn2ccnc2)ccc1C(C)C
InChIKey: NHORTXAUJOVLHI-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.34, ALogP 3.39, HBA 3, HBD 0, PSA 27.05, QED 0.81
Compound (SMILES): O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1c(Cl)cccc1Cl
InChIKey: FNCCNTKNRHTKKU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.18, ALogP 2.81, HBA 5, HBD 0, PSA 53.23, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2cc3c(cc2c1O)OCCO3
InChIKey: QXUHVQMUXGZHMU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.35, ALogP 2.64, HBA 5, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): C=CCn1c(=O)n(C(=O)OCC)c2cc(Br)ccc21
InChIKey: YUKBSASXSFBXCQ-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 325.16, ALogP 2.76, HBA 5, HBD 0, PSA 53.23, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: OULDDLRBGNRHSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.45, ALogP 2.99, HBA 5, HBD 0, PSA 76.04, QED 0.61
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)c1
InChIKey: NSPSNBNOJHUNRE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.91, ALogP 4.37, HBA 7, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccncc2)c1
InChIKey: FEILWNPWJHQLGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.36, ALogP 2.41, HBA 3, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): CC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1
InChIKey: LMZPFTWUQOXDIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.79, ALogP 2.84, HBA 6, HBD 2, PSA 71.96, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: ZKAFNBORROTXIX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.5, ALogP 4.56, HBA 6, HBD 1, PSA 81.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1
InChIKey: DYZBVHSZWXIDDQ-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 345.45, ALogP 3.11, HBA 6, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): CCc1ccccc1N(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12
InChIKey: RJMHUEHFVBUYGK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 408.5, ALogP 4.27, HBA 5, HBD 0, PSA 60.77, QED 0.59
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2ccccc2c1
InChIKey: NANYXLFYMGXFIW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.38, ALogP 3.3, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CSc1sc(-c2nnc(S)n2C)c2c1C=CCC2
InChIKey: HDQFCXZLXZGTJP-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 295.46, ALogP 3.51, HBA 6, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1
InChIKey: QXGLLFQAFMICPX-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 390.46, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: OCMRFULKMXYDHL-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 359.23, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccccc1
InChIKey: GAXKMKSYYAMYNY-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 373.46, ALogP 3.61, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): Cc1ccccc1N=C(S)N(CCCN1CCCCC1)Cc1ccco1
InChIKey: FUQVHDRCAPOHNG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 371.55, ALogP 4.88, HBA 3, HBD 1, PSA 31.98, QED 0.43
Compound (SMILES): CC1CC(C)CN(C2CCN(Cc3cccnc3)CC2)C1.O=C(O)C(=O)O
InChIKey: MJNLEJFHIZROCG-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 287.45, ALogP 3.02, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1
InChIKey: MYHOZYKWSXBSKP-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 332.79, ALogP 3.11, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1C
InChIKey: XYMWABMBRKSZOK-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 304.31, ALogP 0.54, HBA 7, HBD 3, PSA 141.65, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3O)CC2)c2c(-c3ccccc3)csc2n1
InChIKey: YEAUJQNUMBMSKB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.52, ALogP 4.7, HBA 6, HBD 1, PSA 52.49, QED 0.54
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccncc2)cc1)C(C)=O
InChIKey: BLEQHEPFRDCZTK-SFQUDFHCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.35, ALogP 2.84, HBA 6, HBD 0, PSA 82.56, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: YSGZEWVOLPYTID-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 430.49, ALogP 0.96, HBA 9, HBD 0, PSA 114.43, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1N
InChIKey: YLUMVCNEFHTQHD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  502.96 nM (pChEMBL 6.297999858856201)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cc1nc(NCCC(C)C)c2nnn(Cc3ccccc3)c2n1
InChIKey: FKZXDQZTEDBGAE-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 310.41, ALogP 3.04, HBA 6, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl
InChIKey: ZCPIPFSGRHCCSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521.74, ALogP 5.89, HBA 6, HBD 1, PSA 115.61, QED 0.18
Compound (SMILES): Cc1cccc(-n2nnc3cnn(C)c3c2=O)c1
InChIKey: CEUGGYYCILZWNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 0.82, HBA 6, HBD 0, PSA 65.6, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: DMGLBAAFDFCXAE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.5, ALogP 3.04, HBA 5, HBD 3, PSA 108.39, QED 0.58
Compound (SMILES): Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: SIDDBZBJXDCUBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.22, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VDZKMANFELKELL-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 350.78, ALogP 1.87, HBA 6, HBD 1, PSA 115.61, QED 0.48
Compound (SMILES): COc1cccc(-n2cc(CNCc3cn(C)nc3-c3ccccc3F)cn2)c1
InChIKey: TVRNVJYSHLROMH-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 391.45, ALogP 3.71, HBA 6, HBD 1, PSA 56.9, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1ccc(Br)o1
InChIKey: UDPRZVCDOIRPSE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.19, ALogP 3.17, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): CSc1scc2c1-c1nc(SCC(=O)C(C)(C)C)ncc1CC2
InChIKey: ZVUPMFXOKKTVQT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.56, ALogP 4.73, HBA 6, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): CCCn1c(C(=O)c2ccc(OC)cc2)nc2ccccc21
InChIKey: JKPNGIGYADEAGR-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 294.35, ALogP 3.69, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): O=C1C=C(Nc2ccccc2)CC(c2ccccc2)C1
InChIKey: TWQANWHARNYQGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.34, ALogP 4.13, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3cccnc3)c2C1=O
InChIKey: RNTGJUSWRMBRNC-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 311.34, ALogP 1.94, HBA 4, HBD 1, PSA 71.53, QED 0.92