lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: IIWIPLGHHRKVMX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.76, ALogP 4.94, HBA 4, HBD 2, PSA 67.2, QED 0.52
Compound (SMILES): Cc1noc(C)c1C(=O)NC(C)c1ccc2c(c1)OCO2
InChIKey: HGMMLVXDYWALMS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.3, ALogP 2.51, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(Br)cc1.[Br-]
InChIKey: XVBNVYVKAGKOKN-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11366.25 nM (pChEMBL 4.943999767303467)
Descriptors: MW 406.1, ALogP 4.54, HBA 1, HBD 0, PSA 20.95, QED 0.46
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)on1)c1ccccc1
InChIKey: FXLNQUDIGMZOBX-KCQAQPDRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.34, ALogP 2.26, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): COc1ccccc1CCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIKey: PLYIQDVOLDHXLU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.58, ALogP 2.32, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): O=C1CN(C(=O)COc2ccc(Cl)cc2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: MHBUJSQCKKIPTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.77, ALogP 5.05, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CS(=O)(=O)N(CC(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: DCNGPDPUCQUBES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.48, ALogP 3.01, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: HUGUQFOQVOXMAE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.45, ALogP 2.01, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CCOc1ccc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c2c1.Cl
InChIKey: RSTRMERUCRPJDB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.5, ALogP 4.53, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): CC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIKey: IALQBQOSFNCQSO-PMJBJKLVSA-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 310.39, ALogP 5.36, HBA 3, HBD 0, PSA 43.35, QED 0.7
Compound (SMILES): COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCC(C)C2
InChIKey: YRPOXCWHSFFVKE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 433.53, ALogP 5.54, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCC5(CC4)OCCO5)c-3nc2c1
InChIKey: IIDHKAIYHWQYHM-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 310.36, ALogP 2.41, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: QFNQLHUYUJHVES-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.5, ALogP 2.18, HBA 7, HBD 1, PSA 110.85, QED 0.64
Compound (SMILES): Cc1cc(C)c(OCCN2CCOCC2)c(Cl)c1
InChIKey: DQRGXWAATLFBGK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.77, ALogP 2.67, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nccs3)CC2)cc1
InChIKey: UQGCEWKZXNQTMW-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 331.44, ALogP 2.68, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CSc1nc(-c2ccccc2)nc(N2CCOCC2)c1C(C)=O
InChIKey: MQSRVOBGPGKVPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.43, ALogP 2.9, HBA 6, HBD 0, PSA 55.32, QED 0.49
Compound (SMILES): CCC1CCCCN1C(=O)COc1ccc(F)cc1
InChIKey: HRNODVWWHOEDAK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.33, ALogP 3, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VTSCIKMVAOYQJV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.37, ALogP 4.94, HBA 2, HBD 2, PSA 27.3, QED 0.72
Compound (SMILES): CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: BVMUQMKWQNCZTO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.33, ALogP 3.55, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CNC(=O)CSc1nc2c3ccccc3nc-2c(O)n1CCOC
InChIKey: ZLCMCTAGOVWBNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.41, ALogP 1.73, HBA 7, HBD 2, PSA 89.27, QED 0.52
Compound (SMILES): C=CCc1c(C)nc2ccc(C)cc2c1O
InChIKey: BSGSBOSRWALTLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 213.28, ALogP 3.29, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CCCCNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: QJTFNBPCUDLPCZ-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 344.85, ALogP 4.28, HBA 6, HBD 2, PSA 67.66, QED 0.65
Compound (SMILES): C=CCNCCOCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIKey: UPANCDVQNLFPIV-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 314.22, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIKey: HRQSPGSEYDLAIM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.31, ALogP 3.22, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIKey: CJCAWBZLWUKXEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NCCS3)C2=O)cc1OC
InChIKey: XTEVMDVJWSDMHG-UVTDQMKNSA-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 437.57, ALogP 2.51, HBA 8, HBD 1, PSA 80.23, QED 0.54
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC
InChIKey: DFKOPXRKBDNAIH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.38, ALogP 2.51, HBA 7, HBD 2, PSA 112.75, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1
InChIKey: NWAPERTWXNGIFE-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 357.48, ALogP 3.12, HBA 4, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): CC1(C)CC(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC(C)(C)C1
InChIKey: QURYYZADOOPHMZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.53, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): OC(CNCCc1ccc(Cl)cc1)COCc1ccco1
InChIKey: HJDMWHWAKURTBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.79, ALogP 2.64, HBA 4, HBD 2, PSA 54.63, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccc2ccccc2n1
InChIKey: CMUMQGJOSPCTOZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.38, ALogP 3.09, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)c1
InChIKey: GYXCJQQZYAKBBN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.8, ALogP 3.71, HBA 5, HBD 3, PSA 96.47, QED 0.63
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(O)cc1
InChIKey: VOZNZFBKSXLFNE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.34, ALogP 2.41, HBA 5, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
InChIKey: MFCLCOINRKWJOT-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 307.36, ALogP 3.31, HBA 6, HBD 1, PSA 80.59, QED 0.63
Compound (SMILES): Fc1ccccc1N1CCN(c2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1
InChIKey: XZLKUSNEYGYTDM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.48, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): CC(C)OC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C
InChIKey: MXALNOPFJNWMIU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9107.72 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.4, ALogP 2.35, HBA 9, HBD 0, PSA 109.38, QED 0.3
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: AFNJCILSBXPLAO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.79, ALogP 5.35, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIKey: XTVCOSJGLNFEMG-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 306.35, ALogP 2.29, HBA 6, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YGVVRLCLCRLUSV-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 350.4, ALogP 1.23, HBA 5, HBD 1, PSA 88.85, QED 0.88
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Br)cc1
InChIKey: VLHHTISQOHAMGJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.27, ALogP 3.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Nc1cc(N)nc(SCC(=O)Nc2ccccc2)n1
InChIKey: IRGSJMYDZBSVTR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.34, ALogP 1.37, HBA 6, HBD 3, PSA 106.92, QED 0.57
Compound (SMILES): COc1ccccc1N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIKey: OFUOEGQNHUFNKF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.41, ALogP 4.96, HBA 5, HBD 0, PSA 67.97, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C)s1
InChIKey: VBEXFWRLGWGEFT-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 361.46, ALogP 3.55, HBA 6, HBD 1, PSA 78.62, QED 0.83
Compound (SMILES): CCc1cc(C(=O)O)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: JNFAYUSWFNGZDK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.41, ALogP 3.29, HBA 6, HBD 2, PSA 94.09, QED 0.78
Compound (SMILES): CCn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1Cl
InChIKey: UGNLLLNFIMCMSS-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 = 10 nM (pChEMBL 8)
Descriptors: MW 352.14, ALogP 4.48, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: PVFXAXSVHVLXID-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 345.36, ALogP 1.72, HBA 6, HBD 3, PSA 117.62, QED 0.73
Compound (SMILES): Cc1c(NC(=O)C(C)N2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C
InChIKey: HKPCVWXXAVYXIP-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 372.47, ALogP 1.92, HBA 6, HBD 1, PSA 68.5, QED 0.89
Compound (SMILES): CCCCc1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: NMOBACOQMKJYLI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.34, ALogP 3.39, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1O
InChIKey: JGPWZOMOEKOIMO-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 282.2, ALogP 3.48, HBA 3, HBD 1, PSA 56.91, QED 0.81
Compound (SMILES): CC1CC(=O)N(c2ccc(N(C)Cc3ccccc3)c([N+](=O)[O-])c2)C1=O
InChIKey: HOPLUTQDCHIXDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 3.13, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): COc1ccc(OCC(O)CNC(=O)c2ccc(OC)cc2)cc1
InChIKey: LURWSVNEBLBBSF-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 331.37, ALogP 1.87, HBA 5, HBD 2, PSA 77.02, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC1CC1
InChIKey: QBRPGNXWYBIMAE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.4, ALogP 1.5, HBA 6, HBD 1, PSA 106.61, QED 0.68
Compound (SMILES): CCN(CC)CCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1
InChIKey: PEXNIQJXHWAQMY-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 393.42, ALogP 3.04, HBA 7, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1
InChIKey: GPWISGLFPYRAQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.59, ALogP 2.94, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): NNC(=O)c1cccnc1Oc1ccccc1
InChIKey: LZIVTMKZXYGBTB-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 229.24, ALogP 1.48, HBA 4, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCc3ccc(Cl)cc3)c(C)c12
InChIKey: QOYUKBHYGLPHSE-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 423.9, ALogP 5.02, HBA 4, HBD 1, PSA 72.45, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nnn(CCC(=O)O)n2)cc1OC
InChIKey: LCFQHLVODPFRSY-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 292.3, ALogP 1.22, HBA 7, HBD 1, PSA 99.36, QED 0.82
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(OC)c(OC)cc2nc1O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: HCYXLTSRTYEUSK-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 521.58, ALogP 2.21, HBA 12, HBD 2, PSA 131.12, QED 0.34
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1
InChIKey: YZPUBTHXXMXHCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.47, ALogP 4.06, HBA 8, HBD 0, PSA 83.04, QED 0.34
Compound (SMILES): N=c1cc(C2(O)CCCCC2)n2c(nc3ccccc32)s1
InChIKey: FISPPCSHWOOUOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.4, ALogP 3.18, HBA 5, HBD 2, PSA 61.38, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)o1
InChIKey: XDJGRFVVVPCXCN-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 332.36, ALogP 4.33, HBA 4, HBD 1, PSA 68.27, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1
InChIKey: VNONAXPDJXWXDF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.47, ALogP 3.61, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCn1ccnc1
InChIKey: QFMVUSKUVXIFMF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.48, ALogP 3.72, HBA 7, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: CYYXXPLRZIUVCB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COC(=O)Nc1ncc(CN2CCCCC2)s1
InChIKey: FBZQVIZBDJOLEH-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 255.34, ALogP 2.31, HBA 5, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): Cc1csc2c(=O)n3c(nc12)CCCCC3
InChIKey: NTPLSQMFBRPOSK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.32, ALogP 2.49, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1
InChIKey: WFRDVSVQUZSZAY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 424.51, ALogP 4.44, HBA 7, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CNc1ncncc1-c1ccccc1OC
InChIKey: NCGWBRDEOISNJZ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 215.26, ALogP 2.19, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1
InChIKey: CDISWVAETGXUAI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.49, ALogP 2.96, HBA 3, HBD 2, PSA 64.68, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccnc3)no2)cc1OC
InChIKey: UAIKQYGGEYNLIZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.32, ALogP 3.01, HBA 6, HBD 1, PSA 86.48, QED 0.78
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIKey: VXZMELIKRQWSBH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.42, ALogP 3.04, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccccn2)cc1
InChIKey: FVYAEJZGTDVHKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.76, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1
InChIKey: WMQKVXGIPAPYSQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.37, ALogP 2.81, HBA 8, HBD 1, PSA 92.71, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: BAMUTUDTGCUMSF-SONWIMMPSA-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 419.46, ALogP 4.45, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1
InChIKey: PZYQXHMRABYJLM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.48, ALogP 2.32, HBA 5, HBD 1, PSA 88.18, QED 0.82
Compound (SMILES): Cc1nnc(SCc2cc(=O)c3cccc(F)c3[nH]2)[nH]1
InChIKey: XLEVTBAJAPQHNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 2.39, HBA 4, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): COc1ccc(OCCC(=O)NCCN2CCOCC2)cc1.Cl
InChIKey: WMPZDQKHQNVRSE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 0.91, HBA 5, HBD 1, PSA 60.03, QED 0.77
Compound (SMILES): Nc1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIKey: HYSYVOSMCOGGKQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.4, ALogP 2.46, HBA 6, HBD 1, PSA 81.86, QED 0.67
Compound (SMILES): O=C(NN1CCOCC1)c1ccccc1F
InChIKey: FOLTXGIOSYCWEF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 224.24, ALogP 0.8, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O
InChIKey: JAFKIOWKKFIFBK-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 392.48, ALogP 1.99, HBA 6, HBD 0, PSA 85.68, QED 0.75
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1)N1CCCCCC1
InChIKey: JMFHLDQOISHBPN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.23, ALogP 4.54, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): NC(CCC(=O)NCS(=O)(=O)O)C(=O)O
InChIKey: HCMBCMVOCRJSME-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.24, ALogP -1.86, HBA 5, HBD 4, PSA 146.79, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIKey: YFMOVFMMGPQHLV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.43, ALogP 2.38, HBA 5, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: WUYZWCZJRUUDRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.54, ALogP 3.23, HBA 8, HBD 2, PSA 127.08, QED 0.42
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: RZMQFHPIJAKKLT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.43, ALogP 3.67, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JYROFZXQWLDZEN-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 452.56, ALogP 3.62, HBA 6, HBD 1, PSA 103.16, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccccc2)o1
InChIKey: AZESAEVPZQWQQN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 4.65, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQBMWEYFKNVACH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 788.66, ALogP -4.89, HBA 22, HBD 14, PSA 368.81, QED 0.09
Compound (SMILES): COc1ccc(CCN(C)CCC(=O)Nc2cc(C)ccc2C)cc1OC
InChIKey: HNJHNQNQFOADIN-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 370.49, ALogP 3.82, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1
InChIKey: SQXYWOYSDBYNHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.56, ALogP 4.43, HBA 9, HBD 1, PSA 134.91, QED 0.37
Compound (SMILES): CCOC(=O)CCSc1cc(C)c2ccccc2n1
InChIKey: AGGDPZKHTAOJPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.37, ALogP 3.59, HBA 4, HBD 0, PSA 39.19, QED 0.62