lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(-c3ccsc3)ncc2c1
InChIKey: STOHIIPAPCWUAS-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 241.32, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1ccc(C2=NC3(CCCC3)N=C2S)cc1
InChIKey: OQLXSWDCDYHJPM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.36, ALogP 3.4, HBA 2, HBD 1, PSA 24.72, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)C2)cc1
InChIKey: SLTJCXYTLWEKPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.39, ALogP 0.57, HBA 4, HBD 0, PSA 53.09, QED 0.82
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1
InChIKey: YRGKXDKHWPNKHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.54, ALogP 4.65, HBA 7, HBD 1, PSA 98.49, QED 0.23
Compound (SMILES): CCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1
InChIKey: CFFXRIUELQDINN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.44, ALogP 2.57, HBA 7, HBD 0, PSA 84.51, QED 0.47
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1cccs1
InChIKey: RSWCBUDYLVUNOB-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 264.28, ALogP 1.96, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COC(=O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1
InChIKey: HYUNGXNPFCOXNN-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 299.29, ALogP 2.64, HBA 5, HBD 2, PSA 82.11, QED 0.83
Compound (SMILES): CC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIKey: WLPHHFDRCHUEEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.66, ALogP 3.14, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: LYDCBEQLEQDMED-PDGQHHTCSA-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 418.9, ALogP 2.41, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)cc1OC
InChIKey: RTFGYBAMFJVGHJ-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 473.64, ALogP 4.38, HBA 7, HBD 0, PSA 68.04, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12
InChIKey: DTAFSRUOXCWTIO-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 321.38, ALogP 3.1, HBA 4, HBD 0, PSA 49.58, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: HDIDCWHRGUEFGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.39, ALogP 3.04, HBA 6, HBD 1, PSA 115.34, QED 0.52
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2)SCC1=O
InChIKey: BHRLWZVAFTWUKQ-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 249.29, ALogP 1.8, HBA 5, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: YWKKQTJSTXXAPM-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 347.37, ALogP 2.16, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1
InChIKey: CRVGXSOZRDYRNQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 2.22, HBA 5, HBD 1, PSA 72.81, QED 0.94
Compound (SMILES): CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2
InChIKey: AZSNMRSAGSSBNP-LZYJVDIBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 875.11, ALogP 5.6, HBA 14, HBD 3, PSA 170.06, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1
InChIKey: BPOLYMDTYKKTPM-UNOMPAQXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.55, ALogP 4.18, HBA 5, HBD 0, PSA 53.51, QED 0.53
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2ccccc2)cnn1-c1ccccc1
InChIKey: BUWDWAZOXAGGKJ-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 444.54, ALogP 3.71, HBA 6, HBD 1, PSA 78.67, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIKey: KHQQZWKRVATZHM-LBPRGKRZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.46, ALogP 2.3, HBA 7, HBD 3, PSA 139.48, QED 0.57
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\CC3CC3)OC(=O)N2C1=O
InChIKey: PKCACKONJQRHMB-PGRWLVLESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 537.62, ALogP 4.69, HBA 6, HBD 0, PSA 96.35, QED 0.5
Compound (SMILES): CCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: VJRTWEUTEIJBQW-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 279.34, ALogP 3.78, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIKey: HVVJLMULPAZSDH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.36, ALogP 3.55, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): COc1cccc2c(O)c(C/C=C(/C)Cl)c(C)nc12
InChIKey: HZEDDZHFSQFBGP-CLFYSBASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 75010 nM (pChEMBL 4.119999885559082)
Descriptors: MW 277.75, ALogP 3.94, HBA 3, HBD 1, PSA 42.35, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3ccccn3c2=O)cc1
InChIKey: FVQDMDPHTDKQSI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 1.68, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=C(CCl)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: HZYXVMMMXAIHQN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.75, ALogP 3.84, HBA 5, HBD 1, PSA 68.27, QED 0.74
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C)c(F)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: XTKQPRBPKUTCCV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.51, ALogP 3.62, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2
InChIKey: HBLQWXLFRRAJPQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.5, ALogP 4.61, HBA 6, HBD 0, PSA 48.53, QED 0.51
Compound (SMILES): C=CCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIKey: SGLXTTNWOLLBMW-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 194.19, ALogP -0.07, HBA 4, HBD 1, PSA 71.93, QED 0.54
Compound (SMILES): CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: WBVZVKAMQLVYTF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.81, ALogP 3.44, HBA 2, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(F)c2)C(C)C)c1
InChIKey: OTCONRIPVFDVLA-FQEVSTJZSA-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 432.45, ALogP 2.78, HBA 6, HBD 2, PSA 102.96, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIKey: QHBOBFSAKTUMRH-UIOOFZCWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.66, ALogP 3.53, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: QCWAHIREZGSIQK-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 441.55, ALogP 3.73, HBA 6, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1
InChIKey: OAJKHSVQAPNONI-LCYFTJDESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.24, ALogP 4.32, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1ccccc1C(N)=O
InChIKey: UJAUIHNBMJHTSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 228.27, ALogP 0.55, HBA 3, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC
InChIKey: ZCDNRPPFBQDQHR-SSYATKPKSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human HAP1 cells by lactate transport assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 666.72, ALogP 4.7, HBA 12, HBD 1, PSA 144.08, QED 0.19
Compound (SMILES): CCCCc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: UEWLNDRTVCSROZ-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 360.48, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12
InChIKey: CQRWZLUKOOUZNU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.35, ALogP 4.9, HBA 1, HBD 2, PSA 36.02, QED 0.81
Compound (SMILES): COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCc1ccco1
InChIKey: SUCFSTOIWRPXMW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.41, ALogP 3.04, HBA 6, HBD 1, PSA 94.57, QED 0.72
Compound (SMILES): O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc2ccccc2c1
InChIKey: YBCFXEXIXKNMBT-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 336.3, ALogP 3.7, HBA 4, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: JIRFXDOLQQEDQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.44, ALogP 2.25, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COc1ccc(-c2c(NC(=O)c3ccco3)n(C)c3ccccc3c2=O)cc1
InChIKey: GTKCLYOSMLXSSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 4.06, HBA 5, HBD 1, PSA 73.47, QED 0.58
Compound (SMILES): COc1ccccc1OCC(=O)N1CCCC(Nc2ccc(C)c(C)c2)C1
InChIKey: FMPRBJHZGSPPHQ-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 368.48, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): Cc1sc2nc(CSCC(=O)Nc3c(F)cccc3F)nc(O)c2c1C
InChIKey: FLFPPOPQLXMDGP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.46, ALogP 4.16, HBA 6, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): COc1ccc(C2=Nc3cc(C)ccc3OC2)cc1
InChIKey: IJSRZRBTLZHKOY-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 253.3, ALogP 3.52, HBA 3, HBD 0, PSA 30.82, QED 0.82
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1SCC(=O)O
InChIKey: TUQQNQSADKYHNI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 217.21, ALogP 0.5, HBA 6, HBD 1, PSA 98.26, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1cncnc1NC1CC1
InChIKey: BWYQAWCQPBYNKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 2.32, HBA 5, HBD 1, PSA 63.84, QED 0.88
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1
InChIKey: PCXLBFJAJPIVSE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.41, ALogP 2.89, HBA 6, HBD 0, PSA 62.51, QED 0.63
Compound (SMILES): CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIKey: WRRWWCQNDPEYEK-ZDUSSCGKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.31, ALogP 2.36, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIKey: SOGFJQLZLRYRKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.78, ALogP 0.93, HBA 5, HBD 1, PSA 61.34, QED 0.89
Compound (SMILES): O=C(CC1CCCC1)OCn1nnc2ccccc2c1=O
InChIKey: SXKZYIVFRYLGGF-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 287.32, ALogP 1.87, HBA 6, HBD 0, PSA 74.08, QED 0.8
Compound (SMILES): C=CCOc1ccc(CNC(C)(C)CO)cc1OC.Cl
InChIKey: YYEVYDHKJSKMSF-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 265.35, ALogP 2.12, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(N[S+]([O-])C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HEBAKVORTLQUOA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.48, ALogP 3.91, HBA 4, HBD 1, PSA 61.39, QED 0.65
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2O)CC1
InChIKey: DINSINZNUWRYTA-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 342.42, ALogP 2.09, HBA 6, HBD 2, PSA 79.6, QED 0.89
Compound (SMILES): COC(=O)c1ccc2c(=O)n(NC(C)=O)c(=S)[nH]c2c1
InChIKey: JBHJWZDKMWGYMV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.3, ALogP 0.94, HBA 6, HBD 2, PSA 93.19, QED 0.63
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=N1
InChIKey: ZWQKORGVQOBKAZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.34, ALogP 5.3, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)CCC2
InChIKey: GKPWPJPNBHHULN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.35, ALogP 2.29, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1ccc(C)cc1
InChIKey: GKTNJUKXKXHJMB-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 344.37, ALogP 3.71, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): CCC(C)NC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1
InChIKey: DCDYNOIAIQMOPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.57, ALogP 5.44, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(O)C(Br)CBr
InChIKey: ZMYAKSMZTVWUJB-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 231.87, ALogP 1.23, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(c1cccc(OC2CCN(Cc3ccc(F)cc3Cl)CC2)c1)N1CCCC1
InChIKey: PPWARJSLEGLJTR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 416.92, ALogP 4.76, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)c1
InChIKey: XQEPRBSXMBWBMG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 384.44, ALogP 0.82, HBA 8, HBD 1, PSA 110.72, QED 0.76
Compound (SMILES): Cc1cc(Cl)c(OCCCCN2CCOCC2)c(Br)c1
InChIKey: VUOPKCFTFFSNPG-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 362.7, ALogP 3.9, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)n1
InChIKey: CLMWNONAIDOHBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.29, ALogP 2.31, HBA 6, HBD 2, PSA 122.43, QED 0.66
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1
InChIKey: JDYREFLKYSBHRN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.41, ALogP 2.82, HBA 5, HBD 0, PSA 74.76, QED 0.71
Compound (SMILES): COc1ccc(CCN(C)Cc2ccncc2)cc1OC
InChIKey: DLJDBOHKUOFCDL-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 286.38, ALogP 2.77, HBA 4, HBD 0, PSA 34.59, QED 0.78
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1
InChIKey: PZYITIWETOZXIX-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 341.37, ALogP 2.39, HBA 6, HBD 3, PSA 109.14, QED 0.74
Compound (SMILES): CC(C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O
InChIKey: IEFNOLTZLVHFES-WOJGMQOQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.45, ALogP 4.41, HBA 5, HBD 1, PSA 83.91, QED 0.73
Compound (SMILES): O=C(CSc1ncc(CO)n1Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DLCOUWDLNJVWMH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.44, ALogP 4.17, HBA 5, HBD 2, PSA 67.15, QED 0.56
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: ZQKJSULRTLWGEI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.17, ALogP 1.6, HBA 6, HBD 2, PSA 133.15, QED 0.6
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIKey: TVEGMKAETPLACN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.44, ALogP 2.38, HBA 5, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): Cc1oc(-c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)nc1CSc1ccccc1
InChIKey: WSFHBBVSMJIUIQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 468.5, ALogP 7.21, HBA 4, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIKey: JPEOMYBTCQBTRP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.56, ALogP 1.69, HBA 6, HBD 2, PSA 108.05, QED 0.61
Compound (SMILES): O=C(Cn1cc(SCc2ccccc2F)c2ccccc21)N1CCCC1
InChIKey: WKGATKAVXMQWLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.48, ALogP 4.7, HBA 3, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(N)nc(O)n1
InChIKey: PTAIFTWNKAGNFS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 168.2, ALogP 0.46, HBA 5, HBD 2, PSA 84.92, QED 0.59
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: XEFGZFAMNGLRNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.34, ALogP 3.77, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIKey: LRABBIWWEGNNDL-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 328.48, ALogP 3.19, HBA 5, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): O=C(ON=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: CQIDFIGQOYTEDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.35, ALogP 3.41, HBA 6, HBD 0, PSA 85.04, QED 0.48
Compound (SMILES): C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1
InChIKey: KJJDLKCEWQCKFX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.54, ALogP 3.3, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1cccnc1
InChIKey: RCFGIJNWRVDOBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.31, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)c1
InChIKey: XQATUKYXBVXJAS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.52, ALogP 3.46, HBA 5, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): COc1ccccc1CCNC(=O)c1ccc(C)o1
InChIKey: WOZRGHXIKYOCAX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.31, ALogP 2.57, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1
InChIKey: UASRDTFWSXXHBV-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 409.51, ALogP 3.58, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cc(F)ccc1O
InChIKey: XOHORVWNFWLSRC-HWKANZROSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.24, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: ZKCWIAKYSBVSSR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.48, ALogP 1.26, HBA 9, HBD 0, PSA 85.61, QED 0.6
Compound (SMILES): Cn1ccnc1SCC(=O)n1c2c(c3ccccc31)CCCC2
InChIKey: BHFYXLAZRHJZRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.44, ALogP 3.69, HBA 5, HBD 0, PSA 39.82, QED 0.69
Compound (SMILES): CCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21
InChIKey: BESIGLCFXWBKSB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.31, ALogP 4.17, HBA 6, HBD 2, PSA 77.99, QED 0.67
Compound (SMILES): O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1F
InChIKey: QUCQRXXCAAHECK-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 350.39, ALogP 3.95, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CC1
InChIKey: YDCYPMALBPZRMW-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 242.32, ALogP 2.48, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)nc2)cc1
InChIKey: UMIFQYUFSGHMCX-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 349.41, ALogP 1.73, HBA 6, HBD 1, PSA 80.76, QED 0.89