lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c2c(nc3ccccc13)OCC2
InChIKey: BGVLSDUMLSASEB-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 185.23, ALogP 2.48, HBA 2, HBD 0, PSA 22.12, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1
InChIKey: VYXNUUXOJUMONB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.34, ALogP 1.83, HBA 8, HBD 1, PSA 98.73, QED 0.71
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: LNEXKSBQIONXNF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.58, ALogP 4.23, HBA 7, HBD 1, PSA 110.97, QED 0.46
Compound (SMILES): Cc1nc2ccc(NC(S)=NCCCO)cc2nc1C
InChIKey: BZSVYEWSYITSQO-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 290.39, ALogP 2.33, HBA 4, HBD 3, PSA 70.4, QED 0.35
Compound (SMILES): CCOC(=O)c1sc2nc(C)n(CC(=O)NCC3CCCO3)c(=O)c2c1C
InChIKey: YWNHCIRDFFOYFE-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 393.47, ALogP 1.55, HBA 8, HBD 1, PSA 99.52, QED 0.75
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1
InChIKey: DLLSGBLSMPVTAR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  88322 nM (pChEMBL 4.053999900817871)
Descriptors: MW 399.6, ALogP 4.87, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): NC(=O)C1C(c2ccccc2)=C1c1ccccc1
InChIKey: NAQXDYZMZOAQDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.29, ALogP 2.71, HBA 1, HBD 1, PSA 43.09, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C2\CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2=O)cc1
InChIKey: KHWMMNOVUASODC-XDJHFCHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.61, ALogP 5.64, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): Cc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1
InChIKey: ULOLMROHSJYSOL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.48, ALogP 2.9, HBA 6, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): Clc1ccccc1-c1nccc(NCc2ccccc2)n1
InChIKey: JTSJHPQYOWXJNY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.77, ALogP 4.41, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCc1nn(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2cc3occc3n12
InChIKey: FUSYDCLJQXRXGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.9, ALogP 2.81, HBA 7, HBD 0, PSA 75.99, QED 0.49
Compound (SMILES): CCc1ccc(Nc2ncccc2C#N)cc1
InChIKey: FOWSHXAFGXXYDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 3.26, HBA 3, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): CSc1cccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: SFBLFPCKZJBMBA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.39, ALogP 2.51, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(C)=O)cc1
InChIKey: MDCFQDIHENFTKO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.64, ALogP 4.61, HBA 6, HBD 2, PSA 106.2, QED 0.32
Compound (SMILES): CCCOC(=O)c1cc2ccccc2oc1=O
InChIKey: WEIHNHDMVCFGRA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)Nc1cccc(F)c1
InChIKey: STMMNRSOJJKZRE-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 418.47, ALogP 4.36, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): COc1ccc(CN(C)C2CCCCC2)cc1
InChIKey: WSLKNVRSFWMKGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.35, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)CCN1NC2(CCCC(C)C2)N=C1S
InChIKey: QTYAIGBMAJGPIF-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 255.43, ALogP 3.04, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)[nH]2)cc1
InChIKey: ONGUZWCPNHELNA-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 428.51, ALogP 2.95, HBA 7, HBD 2, PSA 98.36, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1
InChIKey: MNEYIZPSDCZPRS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.06, ALogP 4.75, HBA 6, HBD 0, PSA 91.29, QED 0.41
Compound (SMILES): CCc1c(C)nc2nnc(-c3ccccc3)n2c1O
InChIKey: ZUNPCULMASNIOY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.29, ALogP 2.37, HBA 5, HBD 1, PSA 63.31, QED 0.76
Compound (SMILES): Nn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1
InChIKey: CCKKWQKOAFLEBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.4, ALogP 1.24, HBA 9, HBD 2, PSA 111.61, QED 0.53
Compound (SMILES): O=C(Oc1ccc(-c2nnco2)cc1)c1ccc(Br)o1
InChIKey: HWOKSFIAQZBOJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.11, ALogP 3.31, HBA 6, HBD 0, PSA 78.36, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)cc1
InChIKey: MCYIUKASZNDWLD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.51, ALogP 5.87, HBA 4, HBD 1, PSA 60.33, QED 0.38
Compound (SMILES): Cc1ccc(CNc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)cc1
InChIKey: XCTWRZBEUYDFQX-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 394.45, ALogP 4.69, HBA 6, HBD 1, PSA 85.34, QED 0.51
Compound (SMILES): CCc1nc(N[C@@H](CC(C)C)C(=O)O)c2oc3ccccc3c2n1
InChIKey: JMENKYVSPWBBQI-LBPRGKRZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.38, ALogP 3.85, HBA 5, HBD 2, PSA 88.25, QED 0.71
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: GIHSTQCPKKOBBE-LGKUWMFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 558.66, ALogP 7.7, HBA 2, HBD 2, PSA 58.2, QED 0.18
Compound (SMILES): Cn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: XLZJONCLTJJAOJ-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 269.71, ALogP 3.13, HBA 5, HBD 0, PSA 60.96, QED 0.63
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)CC2)cc1
InChIKey: HNXZMPSXLZOVHO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 540.51, ALogP 3.46, HBA 6, HBD 0, PSA 78, QED 0.54
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1
InChIKey: KFLPYCCDTYIHLF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.56, ALogP 4.84, HBA 5, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])cc1
InChIKey: VTWMBGNYXSQTBQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 526.59, ALogP 4.69, HBA 6, HBD 3, PSA 136.59, QED 0.18
Compound (SMILES): NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N
InChIKey: JJSRMHWNWDOZBJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.56, ALogP 3.2, HBA 7, HBD 3, PSA 144.3, QED 0.3
Compound (SMILES): CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KMNUMMKRWKBKAA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479.58, ALogP 2.04, HBA 11, HBD 1, PSA 117.22, QED 0.41
Compound (SMILES): CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCCC1.Cl.O
InChIKey: JWQMDAFABVDVRW-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 298.43, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: GGQZXCOCGXDMHR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.33, ALogP 4, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1cc(-c2cnc(C3CC3)o2)ccc1C
InChIKey: FPNMYFUBTQHWTL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.48, ALogP 4.73, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1
InChIKey: AVKXGYRIDZETGT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.35, ALogP 3.69, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Nc1nonc1C(=O)NCCNCc1cccc(Cl)c1Cl
InChIKey: GJPJLMQJDJZSIU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.18, ALogP 1.48, HBA 6, HBD 3, PSA 106.07, QED 0.69
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: WNKXNLNUMZRORE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.36, ALogP 3.25, HBA 5, HBD 3, PSA 117.87, QED 0.58
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc2c(C)cccc2cc1C#N
InChIKey: YDPGMPOHYJUTSZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.38, ALogP 2.84, HBA 7, HBD 1, PSA 104.7, QED 0.73
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)c3ccco3)C(=O)C(C=C)=C2C=C1C1CC1
InChIKey: XGYFCIHVQMAQGI-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 = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.42, ALogP 3.51, HBA 6, HBD 0, PSA 76.82, QED 0.42
Compound (SMILES): CCN(CC)CC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: CAOBXIRMXXWLML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.53, ALogP 3.16, HBA 4, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCCCCC(=O)NCc3ccc(F)cc3)c(=O)c3sccc32)cc1C
InChIKey: DVLLZLBXWCIHBC-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 550.66, ALogP 4.5, HBA 7, HBD 2, PSA 102.2, QED 0.27
Compound (SMILES): O=C(CSc1nc[nH]n1)OCN1C(=O)c2ccccc2C1=O
InChIKey: PHRLOGFQXISOBS-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 64380 nM (pChEMBL 4.190000057220459)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 1, PSA 105.25, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(F)cc1
InChIKey: UZTXNCHRCUDQRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.33, ALogP 5.14, HBA 5, HBD 0, PSA 78.15, QED 0.37
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C)c2)cc1
InChIKey: CGVXUUICMCZASG-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 475.54, ALogP 4.62, HBA 6, HBD 0, PSA 74.3, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)COc2ccccc2F)cc1
InChIKey: ASQNSOVYMSSMNP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.39, ALogP 3.33, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(NC(=O)COc2ccc3c(c2)OCO3)nc1C
InChIKey: FHBPXDDZXAKHSM-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 7181 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.38, ALogP 2.37, HBA 8, HBD 1, PSA 95.98, QED 0.79
Compound (SMILES): O=C(c1cccs1)c1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: NLNAGYYZVXKDRY-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 365.43, ALogP 5.15, HBA 4, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): Cc1cccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1
InChIKey: IVESDKXDXAGKDJ-HNNXBMFYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.49, ALogP 4.74, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: HZLXRPRQKHVGJG-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 334.87, ALogP 3.76, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(S)=Nc2cccc3ccccc23)C1
InChIKey: IDLPNJUERRMTHO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.53, ALogP 4.34, HBA 2, HBD 1, PSA 35.91, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)NNC(=O)c2ccco2)CC1
InChIKey: UBEUPRAXQBVXBK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.42, ALogP 1.43, HBA 7, HBD 2, PSA 105.29, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIKey: AASURNDALOOXCO-QGOAFFKASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.43, ALogP 4.79, HBA 4, HBD 1, PSA 67.05, QED 0.5
Compound (SMILES): CCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c12
InChIKey: WKEFQKNSHSDQFL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.56, ALogP 3.81, HBA 6, HBD 0, PSA 52.57, QED 0.64
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C\Nc3ccccc3F)C2=O)cc1OC
InChIKey: BCUNWRUJOBSGGT-WYMLVPIESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 413.41, ALogP 2.46, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): O=C(NNc1c(Cl)cc(Cl)cc1Cl)C1CCC1
InChIKey: VTCMASJGIFDBDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.58, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QZDUQTKGCRWXCF-ZNOAHEKZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 547.63, ALogP 3.73, HBA 6, HBD 0, PSA 81.08, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OVZKCFIPHFFYBJ-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 2 (strain D39 / NCTC 7466)
UniProt: Q9FD53
Assay: PUBCHEM_BIOASSAY: Screening for Inhibitors of the Mevalonate Pathway in Streptococcus Pneumoniae - DPM-DC - Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 549, 556, 550, 557, 555, 1000, 539 ]
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.44, ALogP 3.98, HBA 4, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): O=C(Cn1cc(SCc2ccc(Cl)cc2)c2ccccc21)N1CCOCC1
InChIKey: IWVKHWPMWGHJHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.93, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): CSc1ccc(Cl)c(C(=O)NCC(C)C)c1
InChIKey: BBHDOZRFDVQTRH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.79, ALogP 3.45, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2)cc1OC
InChIKey: RFTOLOSECVVYHS-PKNBQFBNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccccc1
InChIKey: UNPTZRLLKBIVNG-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 336.46, ALogP 3.35, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1ccccc1C1SCCN1S(C)(=O)=O
InChIKey: YUWVIPZRATXDHE-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.38, ALogP 1.7, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)cc1)c1ccccc1OC(F)F
InChIKey: QOICAJGOTUWNFD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.34, ALogP 3.47, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XYFQYUZQZYQLRI-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 486.98, ALogP 3.57, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1
InChIKey: VRYFPFHGCPTRHR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.21, ALogP 4.05, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1
InChIKey: QSHFWHLHZGLAHR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.4, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCC4)c3nc12
InChIKey: OTOYPUZUQZCTOG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.66
Compound (SMILES): CCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PFKOPCKKBQQANO-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 355.44, ALogP 2.25, HBA 6, HBD 1, PSA 75.92, QED 0.66
Compound (SMILES): NCCSS(=O)(=O)CCN
InChIKey: WCKKVBDZUVPNNY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 184.29, ALogP -1.03, HBA 5, HBD 2, PSA 86.18, QED 0.53
Compound (SMILES): COc1cc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)cc(OC)c1OC
InChIKey: QVCLYSFLCHLDIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.52, ALogP 4.48, HBA 6, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NC(C)C)cc1C(=O)O
InChIKey: MOYZZBWOKXHVPZ-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 303.34, ALogP 1.09, HBA 5, HBD 2, PSA 101.93, QED 0.82
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1
InChIKey: JJWQBEYRYSLGAO-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 415.52, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O
InChIKey: KQABOGRAVOYUIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 378.43, ALogP 1.56, HBA 5, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1
InChIKey: AZCCNKKFXMZDQR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.42, ALogP 2.16, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)c(C(=O)O)cc1OC
InChIKey: RKPNOUNVWPRZAU-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 473.58, ALogP 4.26, HBA 8, HBD 2, PSA 110.64, QED 0.39
Compound (SMILES): O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NCc1ccccc1Cl
InChIKey: YXTMLYQDOJLYIS-LFIBNONCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.94, ALogP 4.86, HBA 5, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2cn(C)nc2C)cc1
InChIKey: UMWSNLSHTPSJBX-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 303.39, ALogP 2.08, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): O=C(NCc1ccco1)C1CC(O)CN1C(=O)Nc1ccccc1
InChIKey: UFDDHEWHONRWJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 1.56, HBA 4, HBD 3, PSA 94.81, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1nc(-c2ccccc2)no1
InChIKey: MDAVIJCQIQISEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.35, ALogP 2.12, HBA 7, HBD 1, PSA 128.23, QED 0.53
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21
InChIKey: OCPQRJZNIIWJJG-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 425.53, ALogP 4.12, HBA 6, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1
InChIKey: LEKDVDSOOQVYDM-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 490.59, ALogP 3.89, HBA 8, HBD 2, PSA 103.07, QED 0.35
Compound (SMILES): CCCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: CNCGNPLPESVEGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 2.99, HBA 5, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): O=S(=O)(c1cc(Br)c(Br)s1)N1CCN(c2ccccc2)CC1
InChIKey: WAIUMRPNDAKOAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.22, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1nc[nH]n1
InChIKey: IOOWKAPRRVOIFL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 292.34, ALogP 2.97, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): Cc1cccc(C2CC(c3ccccc3)Nc3nc(N)nn32)c1
InChIKey: CIGUFOPAGOLZBZ-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 305.38, ALogP 3.32, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1
InChIKey: KOKPKPUDWNASTD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 603.76, ALogP 6.89, HBA 7, HBD 0, PSA 58.39, QED 0.16