lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: STUXGHBBVDQONL-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 274.36, ALogP 3.3, HBA 4, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCC(C)C)c(C)o2)c1
InChIKey: CGNPCWDCNXIDCJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.49, ALogP 2.74, HBA 6, HBD 1, PSA 98.5, QED 0.7
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1
InChIKey: BCHGWKSLRABHQC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.02, ALogP 6.66, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(C)cc4)c3C2=O)CC1
InChIKey: SBFFQTUKPKGDRO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.52, ALogP 3.5, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: RKDGAONZEPYEBT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.27, ALogP -0.42, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)C(C)(C)C
InChIKey: OUPMICROHMOLBT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.33, ALogP 3.59, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCOc1ccc2[nH]cc(-c3csc(N)n3)c2c1
InChIKey: NULAEFONQXQRRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.33, ALogP 3.27, HBA 4, HBD 2, PSA 63.93, QED 0.76
Compound (SMILES): CN1CCN(c2nc(N)cc(O)n2)CC1
InChIKey: CBICTOXYRHYTBJ-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 209.25, ALogP -0.48, HBA 6, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3F)c(=O)c3sccc32)cc1OC
InChIKey: LAENMNGMBGVMQW-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 501.51, ALogP 2.87, HBA 8, HBD 1, PSA 91.56, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1ccc(OCC2CCCO2)cc1
InChIKey: AEGMFOKZDPPXCT-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 301.34, ALogP 2.77, HBA 4, HBD 1, PSA 60.7, QED 0.89
Compound (SMILES): COc1ccccc1Cn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c1=O
InChIKey: PICQLKIEVZQRIH-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 565.69, ALogP 4.14, HBA 9, HBD 0, PSA 99.96, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCC2CCCO2)cc1
InChIKey: DJZOMWYXGRDROK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 292.34, ALogP 0.61, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): Cc1ccc(OCCOCCn2cnc3ccccc3c2=O)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: CDXHZYQNLZMXOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.38, ALogP 2.71, HBA 7, HBD 0, PSA 96.49, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN=C(c3ccccc3)c3ncccc3N2)cc1
InChIKey: NDGNJSWMORBPNK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.38, ALogP 4.01, HBA 4, HBD 1, PSA 49.64, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)NCc2ccccc2Cl)cc1OC
InChIKey: SPSDEHGIVOPEKB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.82, ALogP 2.76, HBA 5, HBD 1, PSA 73.86, QED 0.72
Compound (SMILES): CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIKey: UOPZITBUCPJPRS-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 301.78, ALogP 4.03, HBA 4, HBD 2, PSA 50.08, QED 0.76
Compound (SMILES): O=C(NNc1nc2cc3c(cc2s1)OCCO3)c1ccc(F)cc1
InChIKey: PJQMKQZPJVGAKP-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 345.36, ALogP 2.96, HBA 6, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc(F)c(F)cc1Cl
InChIKey: GPLMESAUFYLCJT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.21, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1
InChIKey: KVZOXOQWBADCRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 328.37, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3ccc(C)cc3)oc12
InChIKey: OWLUILQVKHDBJF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.64, ALogP 5.45, HBA 5, HBD 1, PSA 50.44, QED 0.27
Compound (SMILES): Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc2nonc2c1
InChIKey: CJAFNPYHZMFVIS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.3, ALogP 4.06, HBA 8, HBD 1, PSA 98.73, QED 0.47
Compound (SMILES): CN1CCN(C(S)=NCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: XFJPXQYYBFSZCQ-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 263.41, ALogP 1.76, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: FMDLVZUWUFDOQJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441, ALogP 6.87, HBA 5, HBD 0, PSA 33.2, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)Cn1nnnc1-c1nonc1N
InChIKey: FIXGNAMHTKLTLX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 266.26, ALogP -0.78, HBA 9, HBD 2, PSA 137.64, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: KPUQWJIQTXKGFU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.21, ALogP 3.06, HBA 6, HBD 1, PSA 107.77, QED 0.33
Compound (SMILES): Cc1cc(C)c2cc(CNC3CCCC3)c(Cl)nc2c1
InChIKey: ZSMLIVXJWXSKSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 288.82, ALogP 4.54, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1cc(OC)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1
InChIKey: NCVSUPRIRCQPKC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 422.46, ALogP 3.58, HBA 7, HBD 0, PSA 108.21, QED 0.5
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1
InChIKey: OPPWUDGACCNQJI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.39, ALogP 2.75, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NC(=O)NCc1ccco1
InChIKey: SDKHCFTXUFBWOP-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 1.64, HBA 5, HBD 3, PSA 120.75, QED 0.69
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIKey: QRJCJCDZRZNMCJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.43, ALogP 3.08, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1F
InChIKey: JPINVBILMYHHMZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.3, ALogP 2.9, HBA 4, HBD 1, PSA 70.75, QED 0.94
Compound (SMILES): CCCn1c(=O)c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(O)c2ccccc21
InChIKey: ZVQAAKQKJLAGIB-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 434.28, ALogP 3.5, HBA 5, HBD 3, PSA 100.43, QED 0.55
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCCC1
InChIKey: PKVJKEAMWZANQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.41, ALogP 4.18, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc1C
InChIKey: CPFFNBBHIQYZGP-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 358.44, ALogP 3.37, HBA 5, HBD 0, PSA 64.8, QED 0.79
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: HYVQDTRXYHALFX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.58, ALogP 2.43, HBA 5, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): CSC(=N)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: HSEJCIABIJLRQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.37, ALogP 1.22, HBA 5, HBD 3, PSA 99.12, QED 0.57
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: YZZSUSBKKYWUPV-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 455.56, ALogP 1.45, HBA 9, HBD 2, PSA 126.65, QED 0.57
Compound (SMILES): CC(NC(=O)CN=C(S)N(Cc1cccs1)C1CCCC1)c1ccccc1
InChIKey: BUVGWEILTIAXOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.6, ALogP 4.66, HBA 3, HBD 2, PSA 44.7, QED 0.4
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(=O)c2ccccc2o1
InChIKey: HSCXPCBNVKUKRZ-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 293.32, ALogP 2.77, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1
InChIKey: RTEYNSPYDSLPHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 4.72, HBA 4, HBD 2, PSA 67.37, QED 0.63
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: GKWKGTISANCLPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.43, ALogP 0.8, HBA 6, HBD 0, PSA 81.38, QED 0.75
Compound (SMILES): COc1cc2nc3c(O)n4c(nc-3c2cc1OC)SCCC4
InChIKey: HABQXOLJMVYJHG-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  6470 nM (pChEMBL 5.189000129699707)
Descriptors: MW 317.37, ALogP 2.75, HBA 7, HBD 1, PSA 69.4, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIKey: NUBMVTVXVFBXSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.22, ALogP 3.54, HBA 3, HBD 0, PSA 36.69, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1
InChIKey: WQOCZMJIMDEQRC-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 338.46, ALogP 3.63, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12
InChIKey: RVXFERDBNJSQDX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.93, ALogP 5.25, HBA 6, HBD 0, PSA 41.91, QED 0.35
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(C)c1Cl
InChIKey: BZLWEOUZAHROCJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.98, ALogP 2.91, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): COc1ccc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1F
InChIKey: BAABFLPXHTWGFU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 368.36, ALogP 2.85, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(O)nc3ccccc23)c1
InChIKey: RAHOJOCYFDAYDV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.5, ALogP 3.23, HBA 6, HBD 2, PSA 108.83, QED 0.6
Compound (SMILES): O=C(c1ccco1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F
InChIKey: UETBGNBNLJAXFZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.31, ALogP 3.31, HBA 4, HBD 1, PSA 66.04, QED 0.9
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)[nH]n1
InChIKey: RAQSZNBGFKBCNQ-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 218.2, ALogP 3.16, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=O)CSC(C)c2nc(O)c3ccccc3n2)cc1
InChIKey: MPSMXCOEZXELOB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.5, ALogP 4.89, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): Cn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1
InChIKey: GBJXIASPLYKFAF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.76, ALogP 0.83, HBA 6, HBD 0, PSA 67.15, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.[Br-]
InChIKey: YOITXZAAYFKPDM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 515.7, ALogP 7.49, HBA 4, HBD 3, PSA 73.44, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)c1
InChIKey: ITDWXXHEWWDSLV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.87, ALogP 4.73, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): O=C(CSc1ncnc2ccccc12)NCCc1ccccc1
InChIKey: ZZALUHFYWNYDSY-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 6695 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.42, ALogP 3.08, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1
InChIKey: GBAPKZNVMQWAOT-NTCAYCPXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.36, ALogP 3.15, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: FONQZIKOBUCOIK-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 368.39, ALogP 4.85, HBA 3, HBD 2, PSA 79.29, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIKey: WKGMQAHAGOHZDK-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 474.42, ALogP 3.34, HBA 7, HBD 0, PSA 126.9, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2C#N)c(Cl)c1
InChIKey: YQOSRDAENVBDMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.73, ALogP 4.16, HBA 2, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1ccccc1
InChIKey: DTDLLIWDDAEFBA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.4, ALogP 3.76, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(COc2ccccc2Br)o1
InChIKey: LAVLCOBDPUMJDX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.23, ALogP 4.1, HBA 3, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): Cc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)nc1O
InChIKey: WRNBIKSFALQELI-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 429.89, ALogP 3.6, HBA 8, HBD 1, PSA 104.71, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\C=C\c2ccco2)cc1
InChIKey: PBETYHAXCJUVLE-RSRLYEDJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 3.39, HBA 4, HBD 1, PSA 75.26, QED 0.52
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl
InChIKey: XEYZCRMGWIHVAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.95, ALogP 5.03, HBA 5, HBD 3, PSA 88.27, QED 0.36
Compound (SMILES): Cc1ccnc(SCC(=O)c2ccc(Br)cc2)c1C#N
InChIKey: UVUOCBBYYXDFOU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.24, ALogP 4, HBA 4, HBD 0, PSA 53.75, QED 0.62
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: IDSGYWPTICJOGF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.41, ALogP 4.15, HBA 7, HBD 1, PSA 102.95, QED 0.39
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1
InChIKey: LRCHHYFDALFKCK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.32, ALogP 2.73, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)o1
InChIKey: DCHWYUBZAYLMIW-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 269.26, ALogP 2.89, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KDIZSMIMMUFGBN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.39, ALogP 3.33, HBA 3, HBD 1, PSA 59.31, QED 0.63
Compound (SMILES): O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(Cl)cc1
InChIKey: AWDCJFHYBSNKEE-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 461.95, ALogP 3.59, HBA 5, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): COCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: RDZNHZXYYNFSGO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.42, ALogP 3.42, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC1CCS(=O)(=O)C1
InChIKey: YNTXUTPQCVHPRS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.36, ALogP -0.39, HBA 8, HBD 1, PSA 141.27, QED 0.57
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccc(NC(S)=NCCCOC(C)C)cc12
InChIKey: FNAJQFXYQQJMSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.57, ALogP 4.66, HBA 4, HBD 2, PSA 49.75, QED 0.31
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCC2(CC1)OCCO2
InChIKey: KNQRFJRNEDUILA-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 344.41, ALogP 2.66, HBA 6, HBD 1, PSA 94.57, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1F
InChIKey: CMRRKJCQVVVOIJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 216.22, ALogP 2.47, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: YCAXFQRRNXVLIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.55, ALogP 2.43, HBA 6, HBD 1, PSA 101.37, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccccc2C)cc1OC
InChIKey: GJKPGICTEDMOID-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 3.55, HBA 6, HBD 1, PSA 49.17, QED 0.74
Compound (SMILES): Cc1sc2ncnc(OCC(=O)NCC3CCCO3)c2c1C
InChIKey: VWUBSQPVKLQNKP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.4, ALogP 1.98, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: MZWRBSVKLRABHW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.28, ALogP 3.2, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ccccc1
InChIKey: GXMPDQJWFMVRCH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 287.38, ALogP 3.82, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-WQLSENKSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): Cc1nn(-c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIKey: ZIQHNERTHZOPAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.41, ALogP 3.59, HBA 6, HBD 0, PSA 81.27, QED 0.52
Compound (SMILES): O=C(/C=C\c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-FPLPWBNLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): Cc1ccc2c(n1)sc1c(-c3ccc(Br)cc3)c(C#N)c(N)nc12
InChIKey: HUFGYAIQYQEZGY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.29, ALogP 5.04, HBA 5, HBD 1, PSA 75.59, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCc1nnc(-c2ccccc2)o1
InChIKey: XBWJRGIHZPPCJJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.45, ALogP 2.91, HBA 7, HBD 1, PSA 111.39, QED 0.45
Compound (SMILES): CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1CC
InChIKey: PNPZPOAVLGBNER-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.46, ALogP 4.26, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1
InChIKey: DUGOGEWWNSAWLB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.27, ALogP 2.47, HBA 5, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): CCN(CC)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccc(C)cc1
InChIKey: RXAQMQYOIAFNIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.5, ALogP 4.13, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccccc1Cl
InChIKey: CVUFZOYMERKZRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)nnn1CC(=O)Nc1ccccc1
InChIKey: VKCDTGWTXBJSKH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.34, ALogP 1.02, HBA 7, HBD 3, PSA 128.07, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2scc(-c3ccccc3)c2c1=O
InChIKey: ZZENDIWXQDKBOX-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 335.43, ALogP 4.16, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: IXXMGHIKDUHIMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.36, ALogP 2.32, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1nonc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: QNEUQPLJFNRBRA-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 384.85, ALogP 2.46, HBA 6, HBD 1, PSA 105.4, QED 0.87