lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: TXIVFPUFTJQESD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.51, ALogP 3.34, HBA 7, HBD 2, PSA 106.22, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccncc2)cc1OCC
InChIKey: PXGPUONLSIWXFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 2.59, HBA 5, HBD 1, PSA 80.76, QED 0.79
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)=O
InChIKey: CHGZWYQWCWDKRU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.28, ALogP 1.44, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): CCCCNC(=O)Nc1ccccn1
InChIKey: JNNCCTHMGBZKKX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 193.25, ALogP 2, HBA 2, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C(c1csc2c1CCCC2)N1CCCCC1
InChIKey: XVYNBKCSKMXDGF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.38, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc3cc(Br)cnc3n12
InChIKey: DQOOAEOXHMQCIQ-PXNMLYILSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.28, ALogP 3.78, HBA 8, HBD 0, PSA 103.54, QED 0.29
Compound (SMILES): CCCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1
InChIKey: MGUKABDBPIJLFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.33, ALogP 2.99, HBA 3, HBD 1, PSA 63.24, QED 0.49
Compound (SMILES): CCCCCc1nc2ccccc2c(=O)n1N
InChIKey: ILADSIHUJQBNCC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.3, ALogP 1.84, HBA 4, HBD 1, PSA 60.91, QED 0.64
Compound (SMILES): CCOC(=O)COc1c(C=O)cc(Br)cc1OC
InChIKey: CDFJGOAIKJRSEA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.14, ALogP 2.21, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): COC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1
InChIKey: XPEWVPNXBAFQQF-QPJJXVBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.28, ALogP 2.49, HBA 5, HBD 0, PSA 65.49, QED 0.49
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1
InChIKey: CMZACEALZURUGE-QXMHVHEDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.2, ALogP 3.43, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): Cc1cccc(Oc2coc3cc(O)ccc3c2=O)c1
InChIKey: WLBAIDJMWRKCNT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.27, ALogP 3.6, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2C)oc1C
InChIKey: BNYSXYMDMLHBLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.37, ALogP 4.34, HBA 6, HBD 0, PSA 70.4, QED 0.51
Compound (SMILES): CCCCN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: HILLWIYWTLOSRJ-UVTDQMKNSA-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 343.48, ALogP 4.08, HBA 4, HBD 1, PSA 48.99, QED 0.66
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NC3CCS(=O)(=O)C3)c3ccccc3C2=O)cc1C
InChIKey: LENXBGOLHLBIFI-UDWIEESQSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 410.5, ALogP 2.61, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1CS(=O)(=O)c1ccccc1
InChIKey: OAEVVXAORQYRBH-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 264.35, ALogP 2.01, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): O=C(Nc1ccc2nccnc2c1)c1cnccn1
InChIKey: WAKQPEMLGVEZGD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.25, ALogP 1.67, HBA 5, HBD 1, PSA 80.66, QED 0.75
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)no1
InChIKey: XATMZHKEFNYSTQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.41, ALogP 2.71, HBA 8, HBD 2, PSA 153.67, QED 0.41
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)Nc3ccccc3)c(C#N)cc2c1
InChIKey: TTZVVXSANDEULP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 3, PSA 99.07, QED 0.55
Compound (SMILES): CCCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: GOHHJUPPZZCHLS-HKWRFOASSA-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 376.45, ALogP 5.14, HBA 4, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): CN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1
InChIKey: IYMAWQSGPSVNJW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 3.24, HBA 5, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): COc1cc2c(cc1NC(=O)CN(C)Cc1nc(O)c3ccccc3n1)oc1ccccc12
InChIKey: KDGADPAAPREQLF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.48, ALogP 4.31, HBA 7, HBD 2, PSA 100.72, QED 0.4
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1
InChIKey: XVUFPWQPHVNMTC-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 363.51, ALogP 3.63, HBA 6, HBD 1, PSA 45.98, QED 0.73
Compound (SMILES): Cc1ccc(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1
InChIKey: AMIUUBTXFGXQRB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 338.41, ALogP 2.75, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c(OC)c1
InChIKey: SAYDWYDBMRKGEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 4.52, HBA 6, HBD 1, PSA 69.41, QED 0.54
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2cccc(F)c2)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: UGYXDZBHDWRJGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.54, ALogP 3.56, HBA 6, HBD 1, PSA 57.94, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)Nc3ccc4c(c3)OCCO4)cc12
InChIKey: ZMGGRWUPMGKAOG-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 360.37, ALogP 4.31, HBA 5, HBD 1, PSA 73.59, QED 0.58
Compound (SMILES): CCn1c(NCc2ccc(OC)cc2)nc2ccccc21
InChIKey: ASRWESSLJNDBFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1
InChIKey: NGQCWZMNIAGKSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 3259 nM (pChEMBL 5.489999771118164)
Descriptors: MW 458.58, ALogP 3.17, HBA 6, HBD 1, PSA 87.64, QED 0.71
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1
InChIKey: LYGZZZZSKMXLEI-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 = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 472.57, ALogP 1.91, HBA 7, HBD 1, PSA 104.86, QED 0.59
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21
InChIKey: VFQXKRJUHWOJGN-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 482.92, ALogP 1.67, HBA 8, HBD 1, PSA 102.64, QED 0.57
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2)CC1
InChIKey: IANLJNDSNUCKNG-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 427.5, ALogP 3.56, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: DTVXOHKZIWLYPH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.47, ALogP 2.2, HBA 6, HBD 2, PSA 95.12, QED 0.58
Compound (SMILES): CN(CCCN1CCOCC1)Cc1cn(C)nc1-c1ccccc1F
InChIKey: DJOASIDIFGROAX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 346.45, ALogP 2.38, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)C1CCCC1
InChIKey: VQUUHACPZXVARW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.52, ALogP 3.12, HBA 6, HBD 1, PSA 88.08, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccco2)Cc2ccccc2F)cc1Cl
InChIKey: TYULCKCJGFMDAZ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.81, ALogP 4.92, HBA 3, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1O
InChIKey: FYKKUFZSXSJFQW-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.29, ALogP 0.84, HBA 6, HBD 2, PSA 97.63, QED 0.82
Compound (SMILES): CC[C@@]1(c2ccccc2OC)C(=O)N(C(=O)OC)N1C(=O)OC
InChIKey: YRNJONZVJQRSLC-OAHLLOKOSA-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 322.32, ALogP 1.89, HBA 6, HBD 0, PSA 85.38, QED 0.84
Compound (SMILES): ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
InChIKey: VUNCWTMEJYMOOR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.77, ALogP 4.55, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Cn1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: UJAJYTIVTFPUIU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.25, ALogP 2.42, HBA 4, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COc1ccc(C2C(C(=O)NCC3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
InChIKey: DOHOYOPPQQQFEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.55, ALogP 2.93, HBA 7, HBD 1, PSA 95.56, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIKey: PDBGFVZTFJUDOM-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 303.16, ALogP 4.15, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1
InChIKey: BLWRKHHEGQWZFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.55, ALogP 4.31, HBA 6, HBD 2, PSA 87.22, QED 0.56
Compound (SMILES): CCCC(C)c1nnc(NC(=O)C(=O)OCC)s1
InChIKey: PJHIHYPRJIRBOJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.34, ALogP 1.94, HBA 6, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): N#Cc1cccn1-c1nccc(-c2cccs2)n1
InChIKey: KCSQDLWGFXTURN-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 252.3, ALogP 2.87, HBA 5, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): O=C1NC2(CCC3(CC2)OCCO3)NN1c1ccc(Cl)cc1
InChIKey: COOCNCVFJGNSCN-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 323.78, ALogP 2.39, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(C#N)c3ccc(OC)c(OC)c3)C(c3ccccc3)C2)cc1
InChIKey: KYNOUCMSUPMWLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.5, ALogP 5.13, HBA 6, HBD 0, PSA 67.08, QED 0.52
Compound (SMILES): CN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IWDQPCIQCXRBQP-RRABGKBLSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 229.26, ALogP 1.64, HBA 4, HBD 1, PSA 82.33, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1C
InChIKey: AOVCPROOULFRAI-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 347.42, ALogP 3.49, HBA 7, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): COC(=O)NNC(=O)COc1cc(C)c(Br)cc1C(C)C
InChIKey: IRWRRYOGHWHEEU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.22, ALogP 2.65, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VBXWPSPCBNNMTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.67, ALogP 3.6, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C
InChIKey: VILROXNCRXPOMD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.49, ALogP 2.54, HBA 7, HBD 0, PSA 82.4, QED 0.53
Compound (SMILES): CCOc1ccc(OCCCCNCCN)cc1.O=C(O)C(=O)O
InChIKey: IBIDHLSEIQKOID-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.36, ALogP 1.79, HBA 4, HBD 2, PSA 56.51, QED 0.62
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1cccc(Br)c1
InChIKey: UMQQPRTVBOBWAB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 492.42, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)ccc2C)c1
InChIKey: NQGFQCSLAPTKLO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.46, ALogP 3.34, HBA 7, HBD 2, PSA 115.58, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1
InChIKey: VGXHWOGTLVRELN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.46, ALogP 3.25, HBA 6, HBD 1, PSA 98.25, QED 0.63
Compound (SMILES): N#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GCLAASLSAIINIF-SAPNQHFASA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.8, ALogP 2.13, HBA 6, HBD 1, PSA 103.87, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1cccs1
InChIKey: AOVSXLTUBUHRMP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 452.94, ALogP 2.94, HBA 6, HBD 2, PSA 105.48, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(Cc3cc(C)ccc3C)n2)cc1
InChIKey: KWJZVASJBYPEHU-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 304.39, ALogP 3.88, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CCc1ccc(NC2=NC(=N)c3ccccc32)cc1
InChIKey: SLJCMMGFIBWMMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.32, ALogP 3.45, HBA 2, HBD 2, PSA 48.24, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CC2)cc1
InChIKey: VUMYQCGWELISII-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 250.32, ALogP 2.33, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1
InChIKey: UVVOTKPJEDRMFS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.31, ALogP 1.68, HBA 4, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccccn2)CC1
InChIKey: JDKIRAQGBODJBT-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 399.48, ALogP 1.28, HBA 7, HBD 1, PSA 91.3, QED 0.7
Compound (SMILES): O=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1
InChIKey: LOVYUXPYQODUEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 250.23, ALogP 0.84, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1
InChIKey: NRIDPHPNVUPLOD-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 384.39, ALogP 4.43, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): COc1cccc(C(=O)C2CN(c3ccccc3)CC2c2ccc(Cl)cc2)c1
InChIKey: IYXXVLJXXHMUGV-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 391.9, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccc2)cc(N2CCCCC2)n1
InChIKey: WHRIDYMUSRHKHX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.34, ALogP 2.72, HBA 4, HBD 1, PSA 55.04, QED 0.89
Compound (SMILES): CCCC1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21
InChIKey: OSZWSSXJFIRCQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.42, ALogP 7.03, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): CC(C)=CCCC(C)N(C=O)C(C)CCC=C(C)C
InChIKey: DPLSPVPSCNGGTJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.44, ALogP 4.71, HBA 1, HBD 0, PSA 20.31, QED 0.44
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1Cl
InChIKey: LMGLLFYWYHDMSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.9, ALogP 2.39, HBA 7, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1
InChIKey: VQNILMNPESOFBO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.56, ALogP 4.12, HBA 4, HBD 3, PSA 108.13, QED 0.52
Compound (SMILES): CCC(OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ABSPRDUYQGTBGZ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.45, ALogP 0.82, HBA 7, HBD 2, PSA 152.94, QED 0.47
Compound (SMILES): O=c1c(N2CCOCC2)nsnc1N1CCOCC1
InChIKey: VUJNLQGKJMRDJK-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 284.34, ALogP -0.43, HBA 8, HBD 0, PSA 67.79, QED 0.73
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(C)c(C)c3)c(C)s2)c1C
InChIKey: QSTKZQMKZVLIPJ-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 380.51, ALogP 5.55, HBA 5, HBD 0, PSA 51.96, QED 0.56
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2nc1O
InChIKey: VZIYLTBZDQRLHG-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. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.43, ALogP 1.83, HBA 6, HBD 2, PSA 97.75, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CCC2CCCC2)cc1OC
InChIKey: NSQMRKNQAKEJHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.36, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOc1nc(NC(=O)NS(=O)(=O)Oc2cccc(Cl)c2)nc(-c2ccccc2)n1
InChIKey: VCTZEOWJMGIAEG-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 449.88, ALogP 3.04, HBA 8, HBD 2, PSA 132.4, QED 0.56
Compound (SMILES): CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1
InChIKey: RRUMDWIWQIVAMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 447.33, ALogP 2.18, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCCc1c(C)nc2ccccc2c1SCCC#N
InChIKey: UXAZZNSVAIKCLL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.4, ALogP 4.5, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): CC(C)N(Cc1cc2ccccc2nc1O)C(=O)c1ccco1
InChIKey: SMJGUOUVSGYYTM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.35, ALogP 3.58, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIKey: AHJHXLBVCPEERJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 214.27, ALogP 2.07, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCC3)cc2)CC1
InChIKey: VDTPKWFIQHZNCF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.6, ALogP 3.44, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1C
InChIKey: APZGXBIQUOQPDL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.39, ALogP 3.61, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccco2)c1
InChIKey: AZXKWXPHQAJYEW-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 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: ACRQUHIUPAZNMP-ZACQAIPSSA-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 309.37, ALogP 2.97, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: OIBKMSSDSUAXMN-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 422.87, ALogP 4.35, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccccn1)nn3CC(C)C
InChIKey: KMAPSZBWNBFTEF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.43, ALogP 4.2, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: SXCSAJMSVIVFFY-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 389.45, ALogP 4.48, HBA 4, HBD 1, PSA 64.63, QED 0.58