lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N(CCCO)Cc2cc3ccc(C)c(C)c3nc2O)cc(OC)c1OC
InChIKey: YBZYJVKPCHCDAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.52, ALogP 3.61, HBA 7, HBD 2, PSA 101.35, QED 0.51
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCCCC2)cc1)N1CCCCCC1
InChIKey: POXLSNAQLYFSAI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.46, ALogP 3.72, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1cc(C2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2)cc(OC)c1OC
InChIKey: BVUDFZGXWRLUSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.54, ALogP 5.62, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccc2[nH]c(O)nc2c1)c1ccccc1F
InChIKey: MGYKSIZCSJTHIX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 2.53, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)C2CCS(=O)(=O)C2)cc1
InChIKey: XCJUECOPSBLBDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.56, ALogP 3.64, HBA 6, HBD 0, PSA 93.89, QED 0.55
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)n1
InChIKey: UPKZDJZOSFGVMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.21, ALogP 3.9, HBA 6, HBD 1, PSA 85.84, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: IRVDRZVDETYVTM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 407.42, ALogP 5.1, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1
InChIKey: RDESPQAMBFQBAH-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 339.4, ALogP 2.78, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: OTCFLNHSFYXTKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.46, ALogP 1.46, HBA 8, HBD 2, PSA 128.87, QED 0.55
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1
InChIKey: NTXFRFJWRHBCAY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.39, ALogP 3.86, HBA 2, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NN=C(S)NCCc1ccccc1
InChIKey: SKHWVWBEWGJBGI-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 359.45, ALogP 2.18, HBA 4, HBD 5, PSA 93.95, QED 0.17
Compound (SMILES): COc1ccc(CCN2C(=O)C3CC(C)=C(C)CC3C2=O)cc1OC
InChIKey: LLCKREMNAANBEE-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 343.42, ALogP 2.98, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): Fc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: NHPAZBKRRYXMSP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.39, ALogP 1.43, HBA 8, HBD 1, PSA 75.64, QED 0.88
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: MFAIIRGKMQBKFB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.41, ALogP 3.95, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2Br)cc1
InChIKey: MSZWNZUNLYOYRS-STZFKDTASA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 522.36, ALogP 3.67, HBA 4, HBD 4, PSA 124.6, QED 0.34
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: WSHNWWOIVODKOD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.24, ALogP 4.37, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C
InChIKey: KZJSANOHJSWLRP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.47, ALogP 1.91, HBA 6, HBD 2, PSA 138.72, QED 0.48
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIKey: CKHDMLLPMIMYGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.78, ALogP 5.12, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1
InChIKey: XYQUZUZPCUPZQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.45, ALogP 2.79, HBA 7, HBD 2, PSA 95.06, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(OCC)cc3)c(=O)[nH]2)CC1
InChIKey: HFCFEZVWMCMVNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.42, ALogP 1.2, HBA 7, HBD 1, PSA 96.87, QED 0.83
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)s1
InChIKey: KXFOCXRVKPGLHA-MDWZMJQESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIKey: YECHRKVDYMBEAV-RAXLEYEMSA-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 337.29, ALogP 2.26, HBA 5, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1
InChIKey: ASZNFPHVNCTHQE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.38, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIKey: RBVWHPYOIWSSFU-QFBILLFUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.47, ALogP 4.79, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: CCNCSKXPANGDKT-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 470.65, ALogP 6.67, HBA 5, HBD 2, PSA 75.95, QED 0.19
Compound (SMILES): CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)N1CCCC1
InChIKey: PXSMOSNRZTYHMJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.93, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: HYVZDOGMSWPIJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.53, ALogP 2.96, HBA 6, HBD 2, PSA 104.58, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c2ccccc21
InChIKey: PUNQTZWMAFMSOJ-LTGZKZEYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.47, ALogP 4.6, HBA 4, HBD 0, PSA 55.2, QED 0.47
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O
InChIKey: OVJIJCGLLMBVNT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.41, ALogP 1.8, HBA 7, HBD 2, PSA 144.33, QED 0.55
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2
InChIKey: CKAMUWKVSIDXRI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.31, ALogP 3.12, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ACJYIMAVDKUFKG-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 446.53, ALogP 2.11, HBA 6, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: PMJUHOMXJHGRKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.3, ALogP 2.46, HBA 3, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2cccnc2c1Cl
InChIKey: QGVRPYNGIWEXLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.85, ALogP 3.33, HBA 4, HBD 1, PSA 59.29, QED 0.93
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)Cl)cc1
InChIKey: PZSLLPFJHZPOEV-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.64, ALogP 2.43, HBA 3, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCOCC1)C1COc2ccccc2O1
InChIKey: HBOPWYQBOPYTKG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.39, ALogP 1.94, HBA 5, HBD 1, PSA 77.1, QED 0.9
Compound (SMILES): O=C(O)c1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
InChIKey: YPRUGEVENCTFEC-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.26, ALogP 3.14, HBA 6, HBD 2, PSA 122.68, QED 0.43
Compound (SMILES): O=C(NCCCn1ccnc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: XNEHZTCYCXYRSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 2.3, HBA 5, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ncc(-c2ccccc2)o1
InChIKey: AHTSXPJTVBZNTR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.9, ALogP 4.99, HBA 7, HBD 0, PSA 65.97, QED 0.4
Compound (SMILES): CCCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2cc(C)cc(C)c2)s1
InChIKey: WLASKLYQDYODSL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.54, ALogP 3.5, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): ONC(=Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UIARFHIUIZVHPH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 281.14, ALogP 4.05, HBA 2, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: FTOWVSIRUDJORY-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 527.67, ALogP 3.26, HBA 5, HBD 1, PSA 103.86, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: UJQCHRKCYUOYKK-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 347.37, ALogP 4.68, HBA 6, HBD 1, PSA 60.93, QED 0.58
Compound (SMILES): Cl.O=C(CSc1nc[nH]n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: JUSGUSVXGHKQQN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.18, ALogP 2.21, HBA 6, HBD 2, PSA 113.81, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: CBNORIJRGHLXJV-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 358.87, ALogP 4.23, HBA 4, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: HQCFZNPEJFNWGY-FTJBHMTQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 561.52, ALogP 4.71, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccco4)on3)c2C)cc1
InChIKey: FSOQBSVGBHLKRZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 1, PSA 86.09, QED 0.56
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1
InChIKey: YLOQCVYLWNFJII-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 399.56, ALogP 4.2, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1c(C)[nH]c(C#N)c1C)C(C#N)=C(N)O2
InChIKey: VAIPTORIYSPZBN-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 370.42, ALogP 3.22, HBA 6, HBD 2, PSA 116.44, QED 0.72
Compound (SMILES): CCc1c(C)sc(N=C(S)Nc2cccnc2)c1C(=O)OC
InChIKey: HLKWJRAMINOCQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.45, ALogP 3.83, HBA 5, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O=C1c2ccccc2NC(c2cccc(O)c2)N1Cc1ccco1
InChIKey: FTNSHURODFYFHH-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 320.35, ALogP 3.75, HBA 4, HBD 2, PSA 65.71, QED 0.77
Compound (SMILES): CC1CN=C(Nc2ccc(F)c(Cl)c2)S1
InChIKey: XKGMIEHXKWRLDW-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 244.72, ALogP 3.38, HBA 3, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): COc1ccc(C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N)cc1
InChIKey: TZHQIPKHYTZMJO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 3.23, HBA 6, HBD 1, PSA 116.42, QED 0.88
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: PKZVRLOJPOMAAJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): Cl.NCCO/C=C/[C@H](N)C(=O)O
InChIKey: ZDCPLYVEFATMJF-BTIOQYSDSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 160.17, ALogP -1.11, HBA 4, HBD 3, PSA 98.57, QED 0.35
Compound (SMILES): c1ccc2c(c1)Cc1cc3ccccc3nc1-2
InChIKey: KUZOQBPSADEASZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 217.27, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.44
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccccc4F)CC3)sc2n1
InChIKey: MOCXLVSVBLGGLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 2.13, HBA 7, HBD 1, PSA 79.6, QED 0.72
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: SEPOOAOQCRJJKS-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 327.38, ALogP 3.59, HBA 6, HBD 1, PSA 80.31, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1
InChIKey: JVHUHDPYZDJOSP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4Br)c3n2)C1
InChIKey: HOBHLDAHLNSSSR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.42, ALogP 3.31, HBA 8, HBD 1, PSA 114.1, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(CCc2nnc(S)n2-c2ccccc2)cc1
InChIKey: ZCDVCGYZOIYVMR-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 339.46, ALogP 4.13, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(COc2ccccc2Cl)o1
InChIKey: PBOMWPLQIPOQCM-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 328.75, ALogP 4.16, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccccc1F
InChIKey: VHEVQYDQLTXHOG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.43, ALogP 3.83, HBA 7, HBD 1, PSA 107.48, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1OC
InChIKey: VUYYULCMSVGRFC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.56, ALogP 3.82, HBA 7, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)cc1
InChIKey: CSTHFUOKGBTVRO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.45, ALogP 3.31, HBA 7, HBD 1, PSA 103.43, QED 0.54
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIKey: XDGOAZVMSKWESG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.46, ALogP 2.9, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccccc2)c1N1CCOCC1
InChIKey: TVKIFWGGHSGRPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.2, ALogP 3.09, HBA 6, HBD 0, PSA 73.43, QED 0.48
Compound (SMILES): CC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccncc1
InChIKey: OOHDSUOSEXGDDE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.46, ALogP 4.26, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=S(=O)(CCN1CCCCC1)Oc1ccc(Cl)cc1Cl
InChIKey: UIWUDYNTORXJAS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.26, ALogP 3.19, HBA 4, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O
InChIKey: DPQSBTGQHDHCLT-NTCAYCPXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.44, ALogP 1.22, HBA 8, HBD 0, PSA 90.94, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2[C@@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-OYKVQYDMSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1C1CCCC1
InChIKey: WNZSRCVLVOXJKT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.85, ALogP 2.93, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc2c(c1)OC(F)(F)O2
InChIKey: HEXKBAQPLPMNPW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.24, ALogP 2.33, HBA 7, HBD 1, PSA 112.82, QED 0.65
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c1
InChIKey: BTSFAIHMALGXLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIKey: FZHHEYHBLWXVLF-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 322.22, ALogP 4.53, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): CCOCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DGBFRCGWRMUYGD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.77, ALogP 2.03, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CC1=NN(C(S)=Nc2ccccc2)C(C)(C)C1
InChIKey: YMKFBTYWUVCRKR-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 247.37, ALogP 3.46, HBA 2, HBD 1, PSA 27.96, QED 0.46
Compound (SMILES): Oc1cc(CSc2ccccc2)nc2ccccc12
InChIKey: YYUQETGYTLQQEC-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 267.35, ALogP 4.23, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1
InChIKey: IXFGFQUJGFVZKP-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 356.41, ALogP 2.17, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: SRFABRWQVPCPRG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CCn1c(C)cc(C)c(C#N)c1=O
InChIKey: PZDDLFYODDQVRM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 176.22, ALogP 1.36, HBA 3, HBD 0, PSA 45.79, QED 0.65
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIKey: QICJAPDRGJFGEK-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 394.48, ALogP 1.87, HBA 8, HBD 2, PSA 110.28, QED 0.4
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)cc1
InChIKey: QQOZATBRZSHTAB-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 412.26, ALogP 3.01, HBA 5, HBD 0, PSA 76.82, QED 0.77
Compound (SMILES): CCOc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1
InChIKey: BGOAHUQLSVPIBA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.39, ALogP 1.29, HBA 9, HBD 1, PSA 117.07, QED 0.5
Compound (SMILES): CCCCOc1c(C(=O)Nc2ccccc2)nnn1-c1ccccc1
InChIKey: GWEBDADLQSBKMN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.4, ALogP 3.7, HBA 5, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): CN(Cc1ccncn1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1
InChIKey: XKQITKLRHUFZTL-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 445.52, ALogP 2.62, HBA 6, HBD 1, PSA 87.66, QED 0.57
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12
InChIKey: LBGLGTAQLROFTM-IVXSZDMTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 610.85, ALogP 5.21, HBA 8, HBD 0, PSA 72.88, QED 0.41