lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nn1c(S)nnc1C1COc2ccccc2O1
InChIKey: SCESYRFXYMDSGI-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 250.28, ALogP 0.79, HBA 7, HBD 2, PSA 75.19, QED 0.58
Compound (SMILES): CC(CN)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: CVDKJMWPWHYCTA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.39, ALogP 1.84, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)NCN2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIKey: VVQJTXYOVPTGQU-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 347.4, ALogP 0.99, HBA 6, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCOCC4)cc3)c2c1
InChIKey: XOKPVAFBMLWNSV-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 449.51, ALogP 4.17, HBA 8, HBD 1, PSA 89.99, QED 0.54
Compound (SMILES): Cc1ccc(N(C(=O)c2ccncc2)C2C=CS(=O)(=O)C2)cc1
InChIKey: HPEPRZREVHPZTP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.39, ALogP 2.35, HBA 4, HBD 0, PSA 67.34, QED 0.87
Compound (SMILES): CCOC(=O)c1cccc(-n2c(-c3ccc(OC)cc3)nc3nc4ccccc4nc32)c1
InChIKey: JFGDLUYTSBETBR-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 424.46, ALogP 4.82, HBA 7, HBD 0, PSA 79.13, QED 0.38
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cccn1
InChIKey: JVNKLTXVWJXWLJ-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 447.58, ALogP 4.82, HBA 6, HBD 0, PSA 56.59, QED 0.44
Compound (SMILES): O=C(c1ccc(Br)o1)N(Cc1ccccc1)c1ccccn1
InChIKey: HFRBKRDEDCCWBD-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 357.21, ALogP 4.28, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccc(Cl)cc3)nc3ccccc3n12
InChIKey: NOSZMIRNIHHMSB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.78, ALogP 5.1, HBA 5, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): Cl.OC(CN1C2=NCCCN2c2ccccc21)c1ccc2c(c1)OCO2
InChIKey: TZPOTQFDKMVVIB-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 337.38, ALogP 2.54, HBA 6, HBD 1, PSA 57.53, QED 0.93
Compound (SMILES): CC1(C)C2CCC13CS(=O)(=O)N[C@@H]3C2
InChIKey: DPJYJNYYDJOJNO-CCNFQMFXSA-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 215.32, ALogP 1.11, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCC(n3cnc4cc(F)ccc43)CC2)cc1
InChIKey: IUHQUEFTCBXFCO-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.47, ALogP 3.85, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: MTNDMCRCCWSTTD-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 344.17, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: KSVBFERFNGSQRB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.43, ALogP 4.58, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QBNSURAFHYZPGW-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 314.34, ALogP 1.64, HBA 4, HBD 0, PSA 62.99, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1
InChIKey: STDWXTNUAJNIOE-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 429.56, ALogP 1.89, HBA 6, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2)cc1
InChIKey: NTNMJKMUPLGAAU-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 353.44, ALogP 0.12, HBA 5, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1
InChIKey: BKZDAHHUBCFASF-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 492.56, ALogP 4.21, HBA 7, HBD 1, PSA 114.63, QED 0.37
Compound (SMILES): CCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O
InChIKey: SEIVEBIITHTAKR-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 411.93, ALogP 3.98, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Oc1ccc(/C=C/c2nc3ccccc3nc2O)cc1
InChIKey: SLFHCRHBMXIBPI-JXMROGBWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.28, ALogP 3.21, HBA 4, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(=O)OCC)oc2c1
InChIKey: FRBVOICDUKNGIZ-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 456.45, ALogP 3.6, HBA 9, HBD 0, PSA 110.5, QED 0.45
Compound (SMILES): O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccccc1
InChIKey: JFXJPALAKOIIEH-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 359.34, ALogP 2.88, HBA 6, HBD 0, PSA 78.51, QED 0.41
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccc(C)cc3n2)c(OC)c1
InChIKey: BAEYCPABQTWUOX-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 451.53, ALogP 1.67, HBA 7, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): CSc1nc(N)n2nc(C(C)(C)C)cc2n1
InChIKey: IPPXPIPFGLFBIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.33, ALogP 1.73, HBA 6, HBD 1, PSA 69.1, QED 0.76
Compound (SMILES): C[C@@H]1C(NC(=O)c2ccccc2)CC2CC1C2(C)C
InChIKey: UYWLHAPTZKHACA-WXPVAWKNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.49, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GIJGHINOALWYCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.91, ALogP 3.06, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: XCNTYAMCOLKFEW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.53, ALogP 3.27, HBA 5, HBD 1, PSA 51.95, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)NCC2CCCO2)c1
InChIKey: AEAQEVRCCRGAIP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.45, ALogP 2.84, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2cccnc2)c(Cl)c1
InChIKey: HXGRRNOWLIAYMG-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 304.8, ALogP 3.82, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: NHJYVWTXOPCACX-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 461.32, ALogP 4.44, HBA 5, HBD 1, PSA 93.83, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1
InChIKey: JLDMJYDPIGKQKI-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 368.46, ALogP 4.03, HBA 4, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): O=C(NCCCO)c1cc2ccccc2[nH]1
InChIKey: NUPWJNNVGDORKL-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 218.26, ALogP 1.28, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1
InChIKey: LKSWINCXMUZJCZ-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 317.35, ALogP 3.73, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc2cc(OCC)ccc2[nH]1
InChIKey: FBXMCYKFOJUCNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 323.37, ALogP 2.33, HBA 6, HBD 2, PSA 93.31, QED 0.79
Compound (SMILES): CCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1
InChIKey: RQOSINBYDBZFKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 2.08, HBA 4, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): Cc1cc(C)nc(-n2ncc3c2CCCC3=O)n1
InChIKey: HUVGXLMPLOUAAE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 242.28, ALogP 1.8, HBA 5, HBD 0, PSA 60.67, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c1c(n2C)-c2n[nH]cc2CC1
InChIKey: OSDMCSZTEHKZDX-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 237.31, ALogP 2.98, HBA 2, HBD 1, PSA 33.61, QED 0.64
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIKey: OURDHKRHFKZWTI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.36, ALogP 1.48, HBA 5, HBD 2, PSA 118.41, QED 0.63
Compound (SMILES): O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VIDRNYZGJGFGQK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.93, ALogP 3, HBA 4, HBD 3, PSA 88.67, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1F
InChIKey: ZFOXLYQWVWWNIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.52, ALogP 3.91, HBA 6, HBD 1, PSA 88.08, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WIMAJHBWNZQVSS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.49, ALogP 2.2, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)NNS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: LVORIXDJCXUEJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.44, ALogP 1.74, HBA 7, HBD 3, PSA 124.22, QED 0.57
Compound (SMILES): CC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: FJVOLILKUDLMGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.69, ALogP 3.23, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(nc1N)CC(C)(C)OC2.Cl
InChIKey: PFSRXTHVHMEMCN-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 250.3, ALogP 1.69, HBA 5, HBD 1, PSA 74.44, QED 0.81
Compound (SMILES): Cc1nc2cc(NCc3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1
InChIKey: HSCUDSYIDYCLPT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.43, ALogP 4.62, HBA 6, HBD 2, PSA 93.22, QED 0.37
Compound (SMILES): Cc1c(CC(Cl)(Cl)Cl)c2c(n1O)CC(C)(C)CC2=O
InChIKey: JUAZIIXNHHYISS-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 324.64, ALogP 4.1, HBA 3, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIKey: RFXLMGXCSXLNRQ-QPEQYQDCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 404.43, ALogP 2.83, HBA 7, HBD 3, PSA 124.01, QED 0.65
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O
InChIKey: RAFUWYVVLMWDPD-RIYZIHGNSA-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 350.44, ALogP 3.28, HBA 6, HBD 0, PSA 68.61, QED 0.62
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C(=O)N=C2S1
InChIKey: VAFXNIZEPSBJIO-GKDQMJQDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.5, ALogP 2.52, HBA 10, HBD 1, PSA 151.69, QED 0.38
Compound (SMILES): CCC(CO)Nc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12
InChIKey: OCSHRTLQNZNXBK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.56, ALogP 4.53, HBA 6, HBD 2, PSA 61.28, QED 0.61
Compound (SMILES): C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: LMFUITGIIYZKAL-RBBKRZOGSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.49, ALogP 3.27, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): Cc1ccccc1CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: VYJVMJYIOORTMD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.48, ALogP 2.56, HBA 4, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1ccc2cc(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccco3)c(O)nc2c1C
InChIKey: RXINJSRIAITTHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.57, ALogP 2.52, HBA 10, HBD 1, PSA 105.57, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)CCC2(C#N)c2ccc(OC)cc2)cc1
InChIKey: CJSCCTSFRCHEDN-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 322.36, ALogP 3.25, HBA 4, HBD 0, PSA 62.56, QED 0.87
Compound (SMILES): COc1ccc(-c2ccnc3c(C#N)cnn23)cc1
InChIKey: LZWNTYMHBWYFOQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.26, ALogP 2.28, HBA 5, HBD 0, PSA 63.21, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1OC
InChIKey: LAENUZQHPWDHFN-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 408.54, ALogP 4.19, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1
InChIKey: IIEWAVPZPZRFGH-GDNBJRDFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 1.71, HBA 7, HBD 1, PSA 92.78, QED 0.53
Compound (SMILES): OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2
InChIKey: DHAIHTADTTVAFV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.92, ALogP 4.94, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIKey: PSHIFYCLUQGQFV-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 467.66, ALogP 4.35, HBA 5, HBD 2, PSA 77.57, QED 0.48
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)Cc1ccc(Cl)cc1
InChIKey: RSGFNNFQAKYEMB-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 347.76, ALogP 2.85, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)Cc2coc3ccc4ccccc4c23)n1
InChIKey: ZIOTUQFLUZEQIL-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 316.36, ALogP 4.47, HBA 3, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3s2)CC1
InChIKey: DWEWVZQIDSYCKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.62, ALogP 4.22, HBA 7, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCc2cccn2C)c1
InChIKey: OYHDMXUZYZWYHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.41, ALogP 3.54, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1
InChIKey: JGZINBVBVMZUGD-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 429.55, ALogP 5.04, HBA 6, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): N#Cc1cnn2cc(CCN3CCOCC3)c(-c3ccc(F)cc3)nc12
InChIKey: IRMARSGHUWGXFG-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 351.39, ALogP 2.28, HBA 6, HBD 0, PSA 66.45, QED 0.72
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1C
InChIKey: KDRBTENOJOWZBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.39, ALogP 3.64, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)C1CC2CCC1C2
InChIKey: ROOVEMGLVZQDKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 1.75, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CN1CCC(NCCC(c2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIKey: LRIJTMWZNPBCOZ-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 360.9, ALogP 4.68, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): O=C(NC1CCSc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: FOHYOGJZTUSWBV-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 436.53, ALogP 2.81, HBA 5, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C
InChIKey: PQIAKGWKDUHWHP-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 292.36, ALogP 2.51, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CN(C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIKey: JPQSTVBJNUOSSC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.79, ALogP 1.51, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(c1)OCCO2
InChIKey: XKAMAOWLRFYEMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.36, ALogP 1.67, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3s2)no1
InChIKey: UMRFASGHCNCOSM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.83, ALogP 3.98, HBA 6, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): C=CCNC(S)=NNc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: NUZZMJQJQOBWSI-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 395.53, ALogP 4, HBA 5, HBD 4, PSA 82.43, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2ccccc2)ccn1
InChIKey: SFDBSEZEWVINKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.33, ALogP 3.63, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: PTMDIPDRGJXPLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.34, ALogP 0.97, HBA 5, HBD 0, PSA 100.83, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CC(NCCc2ccccc2)C(=O)O)c(OC)c1
InChIKey: FCOKDXCHRJGVPY-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 372.42, ALogP 2.32, HBA 5, HBD 3, PSA 96.89, QED 0.59
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: VNUOEINANDDIAN-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 452.4, ALogP 4.51, HBA 7, HBD 1, PSA 90.25, QED 0.42
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(CC)c1
InChIKey: SGDVKYIUXRGZPE-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 285.44, ALogP 2.63, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: LZHGKEIIHXQKIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.91, ALogP 3.8, HBA 6, HBD 1, PSA 84.25, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc3sc4cccc(C)c4n23)cc1
InChIKey: PNLQEEOOYGAIBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.53, ALogP 3.95, HBA 6, HBD 0, PSA 67.57, QED 0.51
Compound (SMILES): Nc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O
InChIKey: VCTYYQCVMRVWQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 4.29, HBA 3, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: IQHNMKDLSRSMTI-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 411.39, ALogP 2.61, HBA 6, HBD 1, PSA 121.96, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: ZZXQIFVWVRHFSV-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 457.94, ALogP 4.02, HBA 6, HBD 3, PSA 114.43, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-n2cnnn2)c1)C1CCCN(Cc2cccc(C(F)(F)F)c2)C1
InChIKey: FYILZDVLNOHWES-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.43, ALogP 3.53, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): N#CCc1nnc2n1-c1ccccc1CCC2
InChIKey: PPBGGWHRRCERJT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 224.27, ALogP 1.82, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): CCOc1ccc(N(C)c2ccc(/C=C3/SC(=S)NC3=O)cc2)cc1
InChIKey: PHAQFNIPMCUMME-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.5, ALogP 4.34, HBA 5, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(OC)cc1
InChIKey: YDLSIOHGPTUGGM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.41, ALogP 3.21, HBA 8, HBD 1, PSA 91.16, QED 0.67
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2C)cc(OC)c1OC
InChIKey: SOWJSNJRDRGQMS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 351.42, ALogP 3.13, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: LSOSVMXSOIGCSF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 523.47, ALogP 5.37, HBA 6, HBD 3, PSA 110.25, QED 0.4
Compound (SMILES): CCN(CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)Cc1nc(O)c2ccccc2n1
InChIKey: KRJMUDGTCWQCCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.6, ALogP 1.93, HBA 9, HBD 3, PSA 150.44, QED 0.38
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C
InChIKey: ZIEDKUBMAUXDOD-KRWDZBQOSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9587 nM (pChEMBL 5.019999980926514)
Descriptors: MW 457.48, ALogP 2.33, HBA 6, HBD 4, PSA 164.87, QED 0.3
Compound (SMILES): CNC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIKey: XSFNCKOOZRETBI-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 253.32, ALogP 1.53, HBA 4, HBD 1, PSA 55.4, QED 0.83