lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNc1cc(Cl)ccc1Cl)c1cccs1
InChIKey: JGUYKFAXAUSUIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.17, ALogP 3.81, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIKey: NECQHVSEAOAGCE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.58, ALogP 2.46, HBA 10, HBD 1, PSA 108.11, QED 0.29
Compound (SMILES): CC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: RPJWRECVJHBARY-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 453.89, ALogP 3.82, HBA 7, HBD 1, PSA 115.82, QED 0.35
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)CC2CCCC2)C1C
InChIKey: VAPQCMLOOCJQDS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 295.42, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Oc1onc(-c2ccccc2)c1C1=NCCCCC1
InChIKey: GUOLMYZDVYSATB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.3, ALogP 3.41, HBA 4, HBD 1, PSA 58.62, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)COc2ccccc2C(=O)NC(C)c2ccccc2)c1
InChIKey: QZDHEWGTASJOAW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.47, ALogP 4.5, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): Cc1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: IZMAPVDOLCBTKI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 281.38, ALogP 3.59, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCN(Cc1ccncc1)Cc1nc(Cc2ccccc2Cl)no1
InChIKey: QDPWVEPDTPDUAK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.83, ALogP 3.73, HBA 5, HBD 0, PSA 55.05, QED 0.65
Compound (SMILES): COCCCn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: WKGUHNJLXVEOCO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.46, ALogP 3.07, HBA 5, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: OONPTGBPFCWDOV-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 360.5, ALogP 1.89, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)/C=C/C(N)=O
InChIKey: IAZDUUIBTPNMJE-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.23, ALogP 0.68, HBA 3, HBD 2, PSA 81.42, QED 0.73
Compound (SMILES): CCCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: BYMKRWHYWQDRHG-OMYAATJGSA-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 407.43, ALogP 4.26, HBA 6, HBD 0, PSA 106.59, QED 0.4
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: MEGHNSOWZXZIBH-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 439.54, ALogP 2.22, HBA 8, HBD 0, PSA 90.09, QED 0.46
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1cccs1
InChIKey: XAOCYKOKAORRRU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 286.38, ALogP 3.67, HBA 5, HBD 0, PSA 42.85, QED 0.42
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)O)ccc2O1
InChIKey: BIDQWNPTJIEFHZ-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 250.25, ALogP 1.89, HBA 4, HBD 1, PSA 72.83, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccccc2CN(C)C2CCCCC2)cc1
InChIKey: QVBPZUSHHLJHAG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.52, ALogP 4.81, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCC1CCCO1
InChIKey: URIKOFYVCQVYMV-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 347.8, ALogP 1.86, HBA 5, HBD 1, PSA 73.22, QED 0.9
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)cc1
InChIKey: ZCGNSJKNKMUCEE-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 342.48, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIKey: ORAMZJNNNCQCQH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.53, ALogP 5.41, HBA 5, HBD 1, PSA 81.54, QED 0.31
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-]
InChIKey: AQUXPLOEEHNYET-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.37, ALogP 2.52, HBA 6, HBD 2, PSA 106.39, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(S)=NC2CC3CCCC(C2)N3Cc2cccs2)c1
InChIKey: LTJWZEHNLIVCEG-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 399.63, ALogP 5.65, HBA 3, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: MDQMUINYIHRRAK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 386.47, ALogP 2.29, HBA 4, HBD 1, PSA 83.55, QED 0.87
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1
InChIKey: PRHWOSPTOHXSBT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.52, ALogP 2.47, HBA 8, HBD 0, PSA 95.14, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccccc2F)nc1C
InChIKey: JINCZECWGNQUAA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 278.31, ALogP 3.05, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCc4ccccc43)nc(=O)n1CC2
InChIKey: JWIQEUCYCUCILH-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 375.43, ALogP 3.18, HBA 6, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCCC2)c(Cl)c1
InChIKey: UJVWJWQDIHYXDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.81, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: WQUKLLPKWLENJO-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 418.45, ALogP 2.22, HBA 6, HBD 0, PSA 80.69, QED 0.5
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccc(Cl)c(Cl)c3)c3c1CCC3)CCCC2
InChIKey: ZNAAQYDQDYOJQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.29, ALogP 4.69, HBA 2, HBD 1, PSA 28.78, QED 0.82
Compound (SMILES): O=C1CSC(c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
InChIKey: OKTOSNVIDFFNSR-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 469.52, ALogP 5.01, HBA 7, HBD 0, PSA 81.48, QED 0.34
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1
InChIKey: FJVZENHOXYETCJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.78, ALogP 3.73, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(=O)c1ccc(Br)cc1)CC2
InChIKey: KLBLMDQIOIDOQH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.3, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: CMTZXORZMMXAET-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 442.33, ALogP 5.35, HBA 5, HBD 0, PSA 72.81, QED 0.43
Compound (SMILES): CCC(C)(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: KKJRAZFKWSGUMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.53, ALogP 4.62, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CC1(C)CNc2cc(N)ccc2S1
InChIKey: VAEKSNCACFJICM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.3, ALogP 2.57, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): COc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O
InChIKey: VKHKAJWKEDGEPV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 2.87, HBA 5, HBD 1, PSA 75.84, QED 0.69
Compound (SMILES): Cn1nc(-c2ccccc2)c(CSc2cccc(Cl)c2)c1Cl
InChIKey: WQYNNMCZNHWKPY-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 349.29, ALogP 5.69, HBA 3, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): c1ccc(CN2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: MXJXDBQPBACLHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.43, ALogP 4.05, HBA 3, HBD 0, PSA 18.84, QED 0.71
Compound (SMILES): Nc1cc(OC(=O)c2c(F)cccc2Cl)nn1S(=O)(=O)c1ccccc1
InChIKey: LLADYHMRJZVUFT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.8, ALogP 2.71, HBA 7, HBD 1, PSA 104.28, QED 0.68
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NCC(=O)N1CCCC1C(=O)OCc1ccccc1
InChIKey: CHYJSQZTJQBUSI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 453.5, ALogP 1.76, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2OC(=O)c2ccc(C)cc2)cc1
InChIKey: LLQQSPJPVCYUKY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.84, ALogP 5.43, HBA 3, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc2ncnn12
InChIKey: XMKJDVXRDGBKRF-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 270.24, ALogP 2.87, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OQAFDLPAPSSOHY-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.48, ALogP 3.21, HBA 5, HBD 1, PSA 75.68, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ncccc2C(=O)O)c1
InChIKey: JYRIISMWOMBQKI-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 348.38, ALogP 2.53, HBA 6, HBD 2, PSA 97.75, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCCC1
InChIKey: QATZMIJXHKOELL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.66, ALogP 2.85, HBA 3, HBD 0, PSA 46.38, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-BOPFTXTBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1
InChIKey: YUYCSRIZGSGQOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.56, ALogP 3.95, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCCCC1
InChIKey: MYTBXVZWDAJETP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.5, ALogP 3.06, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1.Cl
InChIKey: CXKNTERKRJMYLE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.5, ALogP 1.58, HBA 6, HBD 0, PSA 87.23, QED 0.72
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UCJXDGOOKUEJAJ-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 489.53, ALogP 2.52, HBA 9, HBD 2, PSA 119.94, QED 0.29
Compound (SMILES): Cc1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIKey: ACCVODZVLOBZSQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.33, ALogP 2.11, HBA 7, HBD 1, PSA 117, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: TUPPZGFKINLCEX-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 298.37, ALogP 2.75, HBA 4, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): COc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1
InChIKey: PUKONLZIGMRMOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.7, HBA 4, HBD 1, PSA 68.53, QED 0.81
Compound (SMILES): CNc1ccccc1C(=O)OCC(C)=O
InChIKey: DVVRESTXOABXSY-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 207.23, ALogP 1.47, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1C
InChIKey: YWBYYZQFLSEGFU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.52, ALogP 2.22, HBA 6, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccccn1
InChIKey: WCUXZVOOAIPKHJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 346.8, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): Cc1c(O)c([S+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1
InChIKey: JOSQZNPXPNWJNC-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 401.49, ALogP 4.69, HBA 4, HBD 1, PSA 65.29, QED 0.5
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)CC1
InChIKey: PVTJJWRAAZZWCH-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 424.59, ALogP 2.02, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): COCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: SUTCTFKJDASADL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.49, ALogP 3.33, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): COc1cc2nc(SCc3ccc(Cl)cc3Cl)n(Cc3cccs3)c(=N)c2cc1OC
InChIKey: SHVHJSCNQWOBBI-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 492.45, ALogP 6.24, HBA 7, HBD 1, PSA 60.13, QED 0.25
Compound (SMILES): CCCCN(C)C(S)=Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: VVSHUHWQCFJNOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.61, ALogP 4.33, HBA 4, HBD 1, PSA 34.97, QED 0.45
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)c1
InChIKey: UEEALSHISBZQMZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.52, ALogP 2.47, HBA 8, HBD 0, PSA 95.14, QED 0.44
Compound (SMILES): COC(=O)c1ccc(COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: XCNZNWLBWJXSGH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.37, ALogP 3.5, HBA 6, HBD 1, PSA 82.06, QED 0.84
Compound (SMILES): COc1ccc2nc(NC(=O)CNS(=O)(=O)c3cccs3)sc2c1
InChIKey: OKXRQICUIJPPPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.48, ALogP 2.28, HBA 7, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): S=C(NCCc1ccccn1)NC1CCCCC1
InChIKey: XEOPNPFSHHDTGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.41, ALogP 2.42, HBA 2, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)NC2CCCCC2)cc1Cl
InChIKey: QWDCGWKYKUJJJY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.77, ALogP 4.1, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(C)CC2.[I-]
InChIKey: OKNIQGQXESCYTQ-UHFFFAOYSA-M
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  55080 nM (pChEMBL 4.258999824523926)
Descriptors: MW 222.31, ALogP 1.84, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2)nc1C
InChIKey: ZHQIRGHVTCBNEX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.44, ALogP 2.67, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): NCCN1C(=O)c2ccccc2[C@@]1(O)c1ccc(Cl)cc1
InChIKey: KJJNDJAXTRLOOD-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.76, ALogP 1.95, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): CCOC(=O)c1cc(=O)n(Cc2ccccc2C)c2ccccc12
InChIKey: BCQDNIAGKQTITA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.53, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1
InChIKey: IJDIOXBZQGHSLY-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 417.87, ALogP 3.22, HBA 6, HBD 1, PSA 98.25, QED 0.66
Compound (SMILES): CCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: UVKJAVYVYCSOOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.47, ALogP 4.62, HBA 6, HBD 1, PSA 66.15, QED 0.6
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cn1
InChIKey: YKKNSFWEQIPPGG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.74, ALogP 2.81, HBA 3, HBD 2, PSA 50.09, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccs1
InChIKey: LZVRPOCSBGOHFA-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 416.51, ALogP 5.03, HBA 6, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: TWANJSPPZJPKAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.57, ALogP 4.91, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NCC2CCCO2)c2ccco2)cc1
InChIKey: NDOUIQQYMGEAJA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 534.57, ALogP 2.91, HBA 10, HBD 1, PSA 137.75, QED 0.31
Compound (SMILES): CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1
InChIKey: BQBNRUUEFJVRMO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.47, ALogP 4.36, HBA 4, HBD 2, PSA 46.18, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3ccco3)cc2)cc1
InChIKey: SQLYOAGNRXNVAK-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 414.48, ALogP 3.04, HBA 5, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): O=C(O)CSCC(=O)O
InChIKey: UVZICZIVKIMRNE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 150.15, ALogP -0.11, HBA 3, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): Cc1nc2cc(NCc3cccs3)ccc2n1C
InChIKey: FYIIBIPOTHDWIV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.36, ALogP 3.56, HBA 4, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OC)cc2)n1
InChIKey: OILAUTXNLFJSJQ-RMKNXTFCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.41, ALogP 2.91, HBA 6, HBD 1, PSA 77.52, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccnc1Sc1nccc(O)n1
InChIKey: MFMGOTGYGAUBDA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.24, ALogP 1.64, HBA 7, HBD 1, PSA 102.04, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1
InChIKey: NDQYFCHIUKOGHN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.51, ALogP 3.23, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): CCOC(=O)c1cn2nc(Oc3ccccc3)ccc2n1
InChIKey: LGCNGDZDVYAXHP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.29, ALogP 2.7, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1
InChIKey: WVUYTKZGHSHWOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.52, ALogP 4.04, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: ROTMOIMCSDNSRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 1.84, HBA 5, HBD 2, PSA 112.65, QED 0.77
Compound (SMILES): Cc1ccc(C(C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIKey: BFJANAATPYMMKD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.36, ALogP 2.59, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1
InChIKey: WWDFVTFOHIKJGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.42, ALogP 2.68, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIKey: NYSQYOJWNURHOS-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 560.53, ALogP 6.2, HBA 5, HBD 1, PSA 79.37, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: SCZDJTJZWWSZSL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.51, ALogP 2.7, HBA 7, HBD 0, PSA 65.06, QED 0.46
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2C(=O)O)CN1CC3
InChIKey: JVHNBFFHWQQPLL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.48, ALogP 2.19, HBA 5, HBD 3, PSA 95.02, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIKey: MHFZFKZXERZAKK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.34, ALogP 3.12, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JUKUWDSVUMLFLK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.58, ALogP 1.89, HBA 7, HBD 1, PSA 101.53, QED 0.45
Compound (SMILES): COc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIKey: IXYNAAVTIOEVDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.51, ALogP 5.8, HBA 8, HBD 0, PSA 83.91, QED 0.29