lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)N[C@H](CC(=O)O)c1ccccc1
InChIKey: GWIWNJDXMZQSHM-MRVPVSSYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 207.23, ALogP 0.69, HBA 2, HBD 4, PSA 99.2, QED 0.43
Compound (SMILES): CN1CCc2cc3c(cc2C1O)OCO3.Cl
InChIKey: DLNQCQJCIITVHC-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 207.23, ALogP 0.89, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)C1N(O)C(=O)NC1CCCCC1
InChIKey: OLZNOLMCUCLSGY-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 437.59, ALogP 4.09, HBA 6, HBD 2, PSA 74.27, QED 0.42
Compound (SMILES): CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccs1
InChIKey: JQGGJWOZKVGIAX-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 491.64, ALogP 3.12, HBA 7, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CCN1
InChIKey: LPRSHQMQHDBICG-SECBINFHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.76, ALogP 1.21, HBA 6, HBD 1, PSA 95.79, QED 0.5
Compound (SMILES): CCOc1ccc(N(Cc2ccc(OC)c(OC)c2)C(=O)c2ccco2)cc1
InChIKey: FRYNFBVFLAKDOC-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 381.43, ALogP 4.54, HBA 5, HBD 0, PSA 61.14, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIKey: VPBRNFBTKYESFR-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 442.54, ALogP 2.28, HBA 7, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: PYVBFNCZYNCPNA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.6, ALogP 3.56, HBA 7, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1
InChIKey: MYOMSSVIKOOHLM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.45, ALogP 1.01, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)cc1
InChIKey: MZMJOYNDLJBAJA-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 426.5, ALogP 3.66, HBA 6, HBD 3, PSA 101.58, QED 0.51
Compound (SMILES): CCNC(=O)NC(=O)C(C)Oc1ccc(Br)cc1Br
InChIKey: MWMWFASTTPZIJX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.06, ALogP 2.82, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)o1
InChIKey: PPNOQAYEAONWRK-VAWYXSNFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.35, ALogP 2.93, HBA 6, HBD 1, PSA 94.32, QED 0.54
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2cccnc2)c1
InChIKey: OUHSCCMQTJILEN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.72, ALogP 3.06, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc1
InChIKey: NGSAABABSANLFD-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 358.44, ALogP 3.45, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C1CCCCC1
InChIKey: YBBPQSODVBZFET-XNTDXEJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.47, ALogP 2.87, HBA 4, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1
InChIKey: YDWKTSRXWVPDTL-FQEVSTJZSA-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 327.52, ALogP 5.16, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCCC3)c2cc1OC
InChIKey: GAWARHWSUBUKTD-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 335.41, ALogP 3.91, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: SLMKSOVUNUKOTH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.39, ALogP 3.09, HBA 6, HBD 1, PSA 93.9, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccoc1C
InChIKey: CWAHHRNWHBYOCL-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 363.47, ALogP 3.36, HBA 8, HBD 1, PSA 85.84, QED 0.68
Compound (SMILES): Cc1nc(N2CCCC2)c2c(C(=O)Nc3cccc(Cl)c3C)c(C)oc2n1
InChIKey: CJLZCEPJXKVOPL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.87, ALogP 4.65, HBA 5, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): Cc1cc2oc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1Cl
InChIKey: XUTLBTGQFNYTNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.84, ALogP 3.6, HBA 4, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1CN1CCCCC1)c1ccccc1N1CCCC1=O
InChIKey: DCTVPBXJXXWEAS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.52, ALogP 3.73, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COc1ccccc1Nc1ccncc1[N+](=O)[O-]
InChIKey: DMXWSIDTHHQPCK-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 245.24, ALogP 2.74, HBA 5, HBD 1, PSA 77.29, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1cccnc1)c1cccc(Br)c1
InChIKey: AFKZQIOIHOKOLM-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 336.21, ALogP 2.97, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: AJWCNDGIIISORR-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 416.54, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: QHDXSUUQVKEEOP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.32, ALogP 3.45, HBA 4, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCc3cccc(Br)c3)cc1CC2
InChIKey: UJSJVBDTEZYGCE-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 497.39, ALogP 3.87, HBA 5, HBD 1, PSA 80.37, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: KVYFSTNIUTYOMR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  5830 nM (pChEMBL 5.234000205993652)
Descriptors: MW 356.44, ALogP 2.65, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): CN1C/C(=C/c2cccs2)C(=O)/C(=C\c2cccs2)C1
InChIKey: PLOKQQNJVRLWES-JMVBYTIWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.44, ALogP 3.79, HBA 4, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)NN1CCOCC1
InChIKey: BTAPFTLAHVLGGY-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 328.44, ALogP 2.96, HBA 4, HBD 3, PSA 48.56, QED 0.75
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)c1C
InChIKey: SLWDACXCXXSNRZ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.45, ALogP 4.27, HBA 4, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: NQAJZGLUMSXWGN-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  13150 nM (pChEMBL 4.88100004196167)
Descriptors: MW 450.52, ALogP 3.33, HBA 7, HBD 4, PSA 124.44, QED 0.32
Compound (SMILES): Cc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)o1
InChIKey: GBYRSEMZAJOZQB-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 451.55, ALogP 4.16, HBA 7, HBD 1, PSA 86.88, QED 0.54
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccc(C)cc4)oc(=O)c23)cc1OC
InChIKey: GVDZSWDAOUSYSV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.44, ALogP 4.91, HBA 6, HBD 0, PSA 61.56, QED 0.5
Compound (SMILES): COc1ccc(N(C2CSC2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WXBBWMGVPCYLCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.45, ALogP 3.01, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccccc1
InChIKey: DKJPKGHUDWMGTE-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 357.36, ALogP 3.81, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: ZNAZOEPTSPYFNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.53, ALogP 3.44, HBA 5, HBD 2, PSA 90.73, QED 0.62
Compound (SMILES): CCCn1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC)n1
InChIKey: CMRGGCSMRDGPRS-QPJJXVBHSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 366.22, ALogP 2.51, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1
InChIKey: LEGMHUCBFXAVLY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.33, ALogP 2.37, HBA 6, HBD 1, PSA 78.91, QED 0.88
Compound (SMILES): CC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1
InChIKey: ZQRSAAUSTVDGMH-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 399.92, ALogP 4.47, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCC1CCCO1
InChIKey: WCIIGSISOBLDMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 3.96, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CSc2ncnc3ccccc23)c1
InChIKey: LXKQZJATUNGSQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.45, ALogP 2.01, HBA 6, HBD 2, PSA 115.04, QED 0.52
Compound (SMILES): CCN1CC(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1=O
InChIKey: YGKXSUXTJJEUGF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.39, ALogP 3.06, HBA 5, HBD 0, PSA 62.47, QED 0.77
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: SHSNTVBJUMRPKN-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 377.37, ALogP 3.15, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1OC)CC(=O)O2
InChIKey: IHSZXDULHBRRRH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.31, ALogP 3.14, HBA 4, HBD 0, PSA 44.76, QED 0.64
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21
InChIKey: NZLABJNWEMVGKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.76, ALogP 2.73, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccncc4)no3)cc2)cc1
InChIKey: GWUYHWSWTKOILT-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 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): CCOc1ccc2c(C)cc(=O)oc2c1OCC
InChIKey: MQEWGRPQDIUPMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.28, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.78
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1CCS(=O)(=O)Oc1ccc(Br)cc1
InChIKey: QUHYXWQHLZWIME-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.31, ALogP 2.41, HBA 5, HBD 1, PSA 92.78, QED 0.57
Compound (SMILES): N#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F
InChIKey: CVOLKLHOSXTNBI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.35, ALogP 2.85, HBA 4, HBD 1, PSA 69.27, QED 0.88
Compound (SMILES): CNS(=O)(=O)c1cn(CC(=O)Nc2ccc(C)c(N(C)C)c2)cc1S(=O)(=O)NC
InChIKey: ICKNUSJPAMJJQL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 443.55, ALogP 0.32, HBA 7, HBD 3, PSA 129.61, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(Cl)cc3c(=O)c4ccccc4n(C)c23)cc1F
InChIKey: ODNHMWXOVUUPOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.81, ALogP 5.16, HBA 3, HBD 0, PSA 31.23, QED 0.46
Compound (SMILES): Cc1cccc(CSc2nnc(C)c(=O)n2N)c1
InChIKey: YTNNEIWCEDCYTG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.34, ALogP 1.26, HBA 6, HBD 1, PSA 73.8, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3
InChIKey: LFRXTZKPHRNGDX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.59, ALogP 3.3, HBA 8, HBD 1, PSA 102.64, QED 0.41
Compound (SMILES): COCC(=O)NCCSc1c(C)[nH]c2ccccc12
InChIKey: NEHXFSRGBCSPEA-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 278.38, ALogP 2.33, HBA 3, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: HFHSTWOLJJVGOI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.88, ALogP 3.48, HBA 7, HBD 1, PSA 66.41, QED 0.86
Compound (SMILES): COC(=O)/C(=C1\Oc2ccc(C(C)(C)C)cc2S1)C(F)(F)F
InChIKey: LZCMVWMVDAPPAT-QBFSEMIESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.34, ALogP 4.42, HBA 4, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): COc1cccc(Cn2c(=O)oc3ccccc32)c1
InChIKey: LIJVMWZVVGCLMZ-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 255.27, ALogP 2.65, HBA 4, HBD 0, PSA 44.37, QED 0.72
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIKey: NWQZRZABDCVHML-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.85, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): Cl.OC(COCc1cccs1)CN1CCCCCC1
InChIKey: KKAFSKUEQVTZHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.41, ALogP 2.5, HBA 4, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIKey: BQGDIRIOAIDOFR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.39, ALogP 3.04, HBA 7, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCCc1n[nH]c2c1C(C(C)C)C(C#N)=C(N)O2
InChIKey: UHAUQFUXQAABEO-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 246.31, ALogP 2.19, HBA 4, HBD 2, PSA 87.72, QED 0.86
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(Cl)c1C
InChIKey: HAVSUIJFYHHUJC-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 441.94, ALogP 3.03, HBA 5, HBD 2, PSA 108.57, QED 0.64
Compound (SMILES): O=C(Cl)c1cccc([N+](=O)[O-])c1
InChIKey: NXTNASSYJUXJDV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 185.57, ALogP 1.97, HBA 3, HBD 0, PSA 60.21, QED 0.4
Compound (SMILES): COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: DLLSZWYQHKDOEW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 376.48, ALogP 2.21, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CCOC(=O)c1cnn(C)c1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: PEPJCMPPMLLFOH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.18, ALogP 3.16, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): CC(C)NC[C@@H](O)c1ccc(O)c2ncccc12
InChIKey: RSDQHEMTUCMUPQ-CYBMUJFWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.31, ALogP 1.97, HBA 4, HBD 3, PSA 65.38, QED 0.77
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1
InChIKey: XYGWRIAAMCUQRQ-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 368.43, ALogP 2.73, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): COc1ccc(C2=Nc3cc(OC)ccc3NC(c3ccncc3)=N2)cc1
InChIKey: ACYZPKNIUAXXNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.4, ALogP 4.05, HBA 6, HBD 1, PSA 68.1, QED 0.76
Compound (SMILES): CCCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: BISANUGBRLZNKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(O)nc2c1)N1CCCCC1
InChIKey: OTSDUYHYXRIULR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.34, ALogP 1.44, HBA 4, HBD 2, PSA 86.29, QED 0.87
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12
InChIKey: WTSWWIQJMBDXIX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.56, ALogP 3.62, HBA 7, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(C)C)cc1
InChIKey: ILLWXMMRIDUOBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.23, ALogP 3.62, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CN(C)CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: ZDZWHZMMXKAMJE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.36, ALogP 0.61, HBA 6, HBD 2, PSA 118.57, QED 0.43
Compound (SMILES): CCc1nnc(SCc2nc(-c3cccc(C)c3)oc2C)c2cc3sc(C)cc3n12
InChIKey: BXJLNIDQTNAYIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.59, ALogP 6.38, HBA 7, HBD 0, PSA 56.22, QED 0.3
Compound (SMILES): COc1cc(OC)cc(-c2oc3cccnc3c2C#CCCO)c1
InChIKey: IKTWYYWUUAXFJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.35, ALogP 3.25, HBA 5, HBD 1, PSA 64.72, QED 0.75
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CN1C(=O)c2cccnc2Oc2ccc(C)cc21
InChIKey: RSWQBXRDWXQHFU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.33, ALogP 4.23, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): Fc1ccc(F)c(NC(S)=NCCc2ccccc2)c1
InChIKey: JVQSDXLSRNQRGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.35, ALogP 3.91, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C
InChIKey: NLVMTSRTOGOFQD-MWRQYBNOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.47, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): N#CCSc1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12
InChIKey: NJYHCYCXLNVTNI-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 379.44, ALogP 3.51, HBA 5, HBD 2, PSA 94.98, QED 0.48
Compound (SMILES): Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br
InChIKey: LYRHKHXPDLTBIP-QPJJXVBHSA-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 342.19, ALogP 4.58, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): Nc1nc(SCC(=O)NCc2ccc(F)cc2)nc(O)c1NC(=O)c1ccc(Cl)cc1
InChIKey: BNCZDGPQAMCXHF-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 4, PSA 130.23, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2)no1
InChIKey: IMXOIITYNLWIHL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.35, ALogP 1.69, HBA 8, HBD 1, PSA 98.73, QED 0.71
Compound (SMILES): CCCNC(=O)Cc1cc(O)nc(O)n1
InChIKey: JLAHOBFIZBGMSU-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 211.22, ALogP -0.04, HBA 5, HBD 3, PSA 95.34, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12
InChIKey: OGNMPGBLOQERST-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.48, ALogP 5.11, HBA 7, HBD 1, PSA 99.25, QED 0.44
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: NPZKQTSBTNUDPB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.59, ALogP 1.13, HBA 7, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1
InChIKey: NPOZQZFWCWCTDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.86, ALogP 3.49, HBA 4, HBD 2, PSA 80.42, QED 0.57