lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1
InChIKey: HMNRFRMHGXFXBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.38, ALogP 3.1, HBA 6, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)S1
InChIKey: MNSXQGKLDTVOLP-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Homogeneous Time-Resolve Fluorescence (HTRF) Assay: One potential limitation of the above FP assay is the risk of selection of compounds that may interfere with the FP assays and produce so called false-positives. Therefore, during development of embodiments of the present invention, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was utilized as a secondary, assay (e.g. for confirmation of results), commercialized by CIS-BIO as homogeneous time-resolve fluorescence (HTRF) assay. In some embodiments, the HTRF assay may be the primary assay and the FP assay is used as a secondary assay to confirm results. HTRF is based on the non-radiative energy transfer of the long-lived emission from the Europium cryptate (Eu3+-cryptate) donor to the allophycocyanin (XL665) acceptor, combined with time-resolved detection. When these two fluorophores are brought together by a biomolecular interaction, a portion of the energy captured by the Eu3+-cryptate during excitation at 337 nm is released through fluorescence emission.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.58, ALogP 3.57, HBA 7, HBD 0, PSA 44.62, QED 0.75
Compound (SMILES): O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCCc1ccccc1
InChIKey: JONRQTCTHDLSTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 487.63, ALogP 4.1, HBA 7, HBD 1, PSA 81.81, QED 0.23
Compound (SMILES): COc1ccccc1NNC(=O)c1cccnc1Oc1ccccc1
InChIKey: VHUCNNCHRSRCQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.36, ALogP 3.64, HBA 5, HBD 2, PSA 72.48, QED 0.67
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2ccc3ccccc3n2)c2ccc(C)cc2)cc1.Cl
InChIKey: XDQZPAWIQJMESY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.48, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1
InChIKey: ITRNRIXZSLRZAD-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 408.53, ALogP 4.32, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCCCCC2)o1
InChIKey: WXNBFFNDVMNQLE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.36, ALogP 3.6, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)cc1
InChIKey: MADKQFWAFJJPHX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.47, ALogP 5.88, HBA 3, HBD 0, PSA 27.05, QED 0.45
Compound (SMILES): CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@H]1C)OCO3
InChIKey: OFUDZKKOKPGXOH-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.25, HBA 5, HBD 2, PSA 89.18, QED 0.82
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YMVYVYNJUDYZOB-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 383.4, ALogP 3.16, HBA 6, HBD 1, PSA 122.33, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: ZIWWYWUKDPOPIE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.54, ALogP 3.56, HBA 7, HBD 1, PSA 105.9, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(SCc3cccnc3)nc(C3CC3)nc2n(C)c1=O
InChIKey: LHPNJOXWDAEVGN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.42, ALogP 1.59, HBA 8, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CNc2cc(C)ccc2C)c1
InChIKey: WVPLARHTFJIPBW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.36, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: DASVZNAAIZXGLA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.53, ALogP 3.93, HBA 6, HBD 0, PSA 58.38, QED 0.73
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCN3CCOCC3)C=C2C1=O
InChIKey: BPEPEEWQMGLDAD-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 482.6, ALogP 3.19, HBA 8, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(CNc3ccc4c(c3)OCCO4)cc12
InChIKey: DYIQYJPWTWALCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.51, ALogP 4.81, HBA 7, HBD 2, PSA 81.43, QED 0.48
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: OYYTYUQHNVLXFT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.37, ALogP 3.53, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCNc1nnc(-c2ccncc2)s1
InChIKey: SEAPAUSLGKJKMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.27, ALogP 2.03, HBA 5, HBD 1, PSA 50.7, QED 0.83
Compound (SMILES): C#CCCCC(=O)Nc1ccccc1
InChIKey: JNOYSVJWTMTJEN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 187.24, ALogP 2.43, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): COS(=O)(=O)[O-].C[n+]1c(-c2ccccc2)cn2c1-c1ccccc1C2
InChIKey: ZWNTWPTYOOFUMC-UHFFFAOYSA-M
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.32, ALogP 3.01, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: UHZJZORNVAHDIO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.62, ALogP 3.83, HBA 9, HBD 0, PSA 75.86, QED 0.35
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(Cc2cccs2)c1=O
InChIKey: KIRKYHCRZUYCFV-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.38, ALogP 1.67, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)Cc2cccs2)c1
InChIKey: AVCVVBQRCPOUOC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.35, ALogP 2.67, HBA 4, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
InChIKey: HHMZFUHUAVTIGQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 339.42, ALogP 3.54, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: RQATUKFWGOJNSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.6, ALogP 2.76, HBA 6, HBD 2, PSA 118.8, QED 0.36
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21
InChIKey: QMHWRKOPWVOMIO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.5, ALogP 3.52, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=C(O)c1cccc2c1NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: JGVHSWXYIOECCL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 448.88, ALogP 4.04, HBA 6, HBD 3, PSA 129.77, QED 0.35
Compound (SMILES): COc1ccc(NC(S)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)cc1
InChIKey: ZXGNXTIQYPBPKO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.59, ALogP 4.75, HBA 7, HBD 4, PSA 134.96, QED 0.12
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)NCc2ccc(OC)c(O)c2)cc1
InChIKey: YTJPPPNLZCLPRV-FAZXFUKLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 658.49, ALogP 5.43, HBA 7, HBD 3, PSA 123.19, QED 0.19
Compound (SMILES): CCC(C)n1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: MVIZQVBDUVVXQS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.41, ALogP 4.68, HBA 5, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccc(Br)o3)o2)c(Cl)c1
InChIKey: FFSFGGVZNFFHMF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.99, ALogP 5.07, HBA 4, HBD 0, PSA 52.06, QED 0.64
Compound (SMILES): N#Cc1c(N)oc(-c2ccco2)c1-c1ccco1
InChIKey: RDQSOEAGWZLHBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.22, ALogP 3.25, HBA 5, HBD 1, PSA 89.23, QED 0.74
Compound (SMILES): Cc1nc(S)n(CC2CCCO2)c1C
InChIKey: FZABHEWHHBCRSU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.32, ALogP 1.97, HBA 4, HBD 1, PSA 27.05, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1
InChIKey: JRKNUVBODBHDOK-SFHVURJKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.94, ALogP 4, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2C1c1ccsc1
InChIKey: YHPJKTUMOAUHDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.38, ALogP 3.36, HBA 5, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): C1COCCO1.N#C/C(=C(/O)C(Cl)c1ccccc1)c1nc2ccccc2s1
InChIKey: UTYKBVUGCSUADQ-PXJKFVASSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.91
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: MEPCPABNZYHMAN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 1.16, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: AZDRWROIXARTCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 3.22, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccncc1
InChIKey: IBXQASRNSVVFOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 380.45, ALogP 4.32, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): COc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1
InChIKey: DPXOUDJQNZBQJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.48, ALogP 4.75, HBA 5, HBD 2, PSA 91.59, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIKey: ZQYYRVATCGUOIA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.77, ALogP 3.38, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COc1ccccc1N=C(N)Nc1nc(O)cc(CSc2ccc(C)cc2)n1
InChIKey: OCCMCRFIERZTBE-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 395.49, ALogP 3.85, HBA 6, HBD 3, PSA 105.65, QED 0.33
Compound (SMILES): O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(O)cc1
InChIKey: PXSNAKLGEOSNHV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.34, ALogP 3.08, HBA 5, HBD 1, PSA 83.68, QED 0.69
Compound (SMILES): CC(=O)OC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: UVBZFDCLNGBKMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.28, ALogP 2.87, HBA 5, HBD 0, PSA 65.74, QED 0.6
Compound (SMILES): O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccncc1
InChIKey: QWNBYHIXRNOAAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.32, ALogP 0.92, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: GRGDMSKLGRQUKH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.98, ALogP 6, HBA 2, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: LNGLAVNYIGVDPC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.89, ALogP 3.71, HBA 4, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): CCCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: SULGCZFRLYWVSU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.38, ALogP 4.12, HBA 5, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: KYIWUANOGAVPOM-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 484.52, ALogP 3.81, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3ccc4c(c3)OCO4)nn12
InChIKey: PSCSEHGLXNXJPF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.27, ALogP 1.41, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Br)c1
InChIKey: YBGCNSJTXNYMLK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 498.35, ALogP 6.19, HBA 5, HBD 1, PSA 65.78, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2Cl)cc1
InChIKey: KUECPWNWZRYTTF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.85, ALogP 4.5, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: ZJQKJHDPNSOBAC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.43, ALogP 5.83, HBA 3, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: HKSAPDLSBQYKJI-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 480.45, ALogP 5.12, HBA 7, HBD 1, PSA 90.25, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)c(C)c1
InChIKey: BWKKUEBLOTTZMO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 4.74, HBA 4, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: CUYIDLFZPOFPFS-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 379.46, ALogP 4.64, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LPVXJDJLLYCXRF-FKLOLKIJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 700.84, ALogP 6.03, HBA 7, HBD 1, PSA 106.1, QED 0.18
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12
InChIKey: UXYJKRZHUCDGEH-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 335.34, ALogP 4.06, HBA 6, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: MPEORVGCTDYFEL-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.4, ALogP 3.41, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GNVMAYLULBCWMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 3.4, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): CC1=NN(c2nc3ccccc3[nH]2)C(=O)/C1=C/N(C)C
InChIKey: ZBRXMKUILZNZLR-CSKARUKUSA-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 269.31, ALogP 1.73, HBA 4, HBD 1, PSA 64.59, QED 0.84
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NCC2CCCO2)n1
InChIKey: BIXFAKJKVRUCNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.32, ALogP 3.75, HBA 4, HBD 1, PSA 47.04, QED 0.93
Compound (SMILES): CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: XDMOGFJWCPAWIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.38, ALogP 1.44, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): O=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1
InChIKey: VCKSJBOWPFMYJH-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 317.69, ALogP 4.64, HBA 3, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2
InChIKey: UNUWHKZZVYFJEQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 1.82, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: RMOGVYWVBUZBNW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.4, ALogP 4.57, HBA 3, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): CCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1
InChIKey: NNZWCNMLHBFTKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.28, ALogP 5.29, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIKey: SFHKWMHJVSCOSC-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 350.85, ALogP 2.85, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1
InChIKey: XRFQRJXLBUIRJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): C=CCc1ccc(OCCOCCOc2cccc3ccc(C)nc23)c(OC)c1.O=C(O)C(=O)O
InChIKey: TZRQDXKZIJETAK-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 393.48, ALogP 4.75, HBA 5, HBD 0, PSA 49.81, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: QKSPWFPAPSSNHJ-FMIVXFBMSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 335.36, ALogP 3.46, HBA 5, HBD 1, PSA 70.75, QED 0.58
Compound (SMILES): Oc1ccccc1N=Nc1ccccc1O
InChIKey: JFEVWPNAOCPRHQ-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 214.22, ALogP 3.51, HBA 4, HBD 2, PSA 65.18, QED 0.75
Compound (SMILES): COC(=O)C(O)C1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: LUDUHKJIKKLONS-FSUYCJJOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.6, ALogP 3.7, HBA 9, HBD 1, PSA 129.34, QED 0.35
Compound (SMILES): C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21
InChIKey: VXGCBVDPCCTFNU-OVCLIPMQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.31, ALogP 3.56, HBA 3, HBD 0, PSA 50.82, QED 0.62
Compound (SMILES): COc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIKey: PLTPHRYKGAOSQI-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 432.54, ALogP 2.44, HBA 5, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)cc1
InChIKey: RXRNPPONSDQSFF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.86, ALogP 3.57, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCCC3)C=C2C1=O
InChIKey: KDPREXICNXNCRZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.59, ALogP 5.19, HBA 6, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): COc1cccc(-c2nc(N3CCCCC3C)c3ccccc3n2)c1O
InChIKey: WNPXRNJEBMRJGV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.43, ALogP 4.39, HBA 5, HBD 1, PSA 58.48, QED 0.76
Compound (SMILES): CC(C)Cn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: IVINKRHVIGQEIE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.45, ALogP 4.55, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O
InChIKey: MZBXMYCYJNPYBX-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 3.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: GKMFFJPZQOIGPL-CMDGGOBGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.42, ALogP 4.52, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(O)cc3)c2C#N)C1
InChIKey: BASPMAMBCGQWQO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.43, ALogP 3.25, HBA 6, HBD 2, PSA 99.42, QED 0.81
Compound (SMILES): Cc1ccn2c(c1)nc(=S)n2C(=O)c1ccco1
InChIKey: WEMDHWPGBSXDJT-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 259.29, ALogP 2.46, HBA 6, HBD 0, PSA 52.44, QED 0.63
Compound (SMILES): COCCn1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21
InChIKey: WQZACISPMLLFNS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.42, ALogP 3.17, HBA 7, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(O)cc2)cc1OC
InChIKey: BMXXCXZNZMYNKQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.53, ALogP 3.16, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2-c1ccc2ccccc2c1
InChIKey: IPGCPQVGKGPJDW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.38, ALogP 4.98, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIKey: VEFCAGQSWKQRDH-CMDGGOBGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 4.05, HBA 4, HBD 1, PSA 66.03, QED 0.87
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)sc2c1
InChIKey: OKJSWIBYUUFAFM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.46, ALogP 4.36, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MGXNYBVKEOWFQD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.55, ALogP 3.89, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIKey: ZHZIATMAWOILEL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.37, ALogP 4.46, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): CCC1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Br)cc2)C1
InChIKey: OHNDUBYZFBHKOY-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 452.15, ALogP 4.67, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1
InChIKey: LXFFUJCYWBVJBW-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.94