lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOC(=O)Cc1c(O)c2ccccc2n(C)c1=O
InChIKey: IDTKUSZGPSQOHO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.36, ALogP 2.52, HBA 5, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): Sc1n[nH]c(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: WGQVQBYYTXVTAW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 246.12, ALogP 3.07, HBA 3, HBD 2, PSA 41.57, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCSC2)cc1
InChIKey: FLEGFEVJIZLSOK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 285.43, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CSc1ccc(/C=C/C(=O)Nc2ccccc2)cc1
InChIKey: MMOPXBJSVLUMAW-FMIVXFBMSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 269.37, ALogP 4.06, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)cc1
InChIKey: IRICYWNKQLXYIJ-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.45, ALogP 3.45, HBA 4, HBD 1, PSA 75.02, QED 0.88
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12
InChIKey: JXUCHAKTXGLSLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.45, ALogP 4.39, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): Cc1cc(O)nc(Nc2cccc(Br)c2)n1
InChIKey: SYSWGBQDFINSGW-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 11864 nM (pChEMBL 4.929999828338623)
Descriptors: MW 280.12, ALogP 3, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: LHPDDBGADQDQLZ-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 484.6, ALogP 4.39, HBA 4, HBD 2, PSA 71.16, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(NC3CCCC3)c3ccccc3n2)c1O
InChIKey: GJRFSBHLTQGPQZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.41, ALogP 4.37, HBA 5, HBD 2, PSA 67.27, QED 0.74
Compound (SMILES): CCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C
InChIKey: PULPEHGUQAKCIW-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 324.38, ALogP 2.5, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1
InChIKey: ZOEMBVXNENQPSY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.37, ALogP 2.97, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIKey: HLRXOUDCGNXAIK-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 482, ALogP 3.08, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(S)n2CC(C)C)cc1
InChIKey: SZPLBMGYMFKMIX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.37, ALogP 2.9, HBA 5, HBD 1, PSA 39.94, QED 0.86
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)cc1
InChIKey: RDCWSQPVGYIWPT-NRFANRHFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.49, ALogP 2.94, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCN(C(=O)CN1CCN(C)CC1)c1cccc2ccccc12.O=C(O)C(=O)O
InChIKey: MPFONNVISAKUOO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.43, ALogP 2.44, HBA 3, HBD 0, PSA 26.79, QED 0.87
Compound (SMILES): CCCCc1ccc(NC(=O)c2c(C)noc2C)cc1
InChIKey: OYYUNBSVYKITOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 272.35, ALogP 3.89, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCOc1ccc(C)c(C)c1
InChIKey: UEQOJMFNISKIRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.46, ALogP 3.84, HBA 4, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1
InChIKey: UJMMTOFYGMTFAD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GFKIHACFFOITCC-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 494.53, ALogP 1.24, HBA 9, HBD 1, PSA 128.42, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)cc1
InChIKey: JQSWUCCWGIXUTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 5.65, HBA 5, HBD 2, PSA 63.5, QED 0.55
Compound (SMILES): S=C(NCc1ccccn1)Nc1cccc(Cl)c1
InChIKey: YCZRGAOYIJGEPV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COc1ccc(Nc2ccccc2N)cc1.Cl
InChIKey: HVSCGGBMKWCYSY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.27, ALogP 3.02, HBA 3, HBD 2, PSA 47.28, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C
InChIKey: UMFCKCWJAJUSSD-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 373.5, ALogP 3.9, HBA 5, HBD 1, PSA 58.1, QED 0.71
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1C
InChIKey: LCVQMDYZOAWQAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.47, ALogP 3.68, HBA 6, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: WSNHQBRMQIJWAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.01, ALogP 5.75, HBA 4, HBD 3, PSA 79.46, QED 0.37
Compound (SMILES): CCCN(C(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)c1ccc(C(C)C)cc1
InChIKey: OENSFHATULJYOU-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.57, ALogP 4.95, HBA 5, HBD 0, PSA 68.09, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(O)[nH]n2)cc1OC
InChIKey: NDXXXTKECLNKSE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 220.23, ALogP 1.8, HBA 4, HBD 2, PSA 67.37, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21
InChIKey: DHEJWDFQQLTMFV-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 386.5, ALogP 3.52, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)c1
InChIKey: VKOVMKUTICIDLV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.5, ALogP 4.47, HBA 4, HBD 1, PSA 85.67, QED 0.78
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)o1
InChIKey: BKSJPILHDNOBQP-CMDGGOBGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.26, ALogP 3.15, HBA 4, HBD 1, PSA 85.38, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1
InChIKey: SHSLDMMUXBNFHS-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 337.33, ALogP 2.59, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): CCN1CCN(C(=O)COc2cc(=O)n(CC)c3ccccc23)CC1
InChIKey: BCAIBNSARRAWJV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.43, ALogP 1.56, HBA 5, HBD 0, PSA 54.78, QED 0.83
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(=O)n1
InChIKey: ZFYFPUBUMMCUNH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.31, ALogP 4.34, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIKey: HIDMFCFNIYUSSI-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 462.5, ALogP 3.75, HBA 7, HBD 1, PSA 100.29, QED 0.4
Compound (SMILES): Cc1ccc(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)cc1
InChIKey: LLJBGGAIUMJLND-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.54, ALogP 4.78, HBA 2, HBD 2, PSA 27.63, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: UKXIMEWADWSRQX-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 402.42, ALogP 0.43, HBA 10, HBD 1, PSA 116.28, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)cc1
InChIKey: ZZLDYKGHYJAXRN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.46, ALogP 3.07, HBA 5, HBD 1, PSA 87.91, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VFUMIYRESDHHFS-UADVTRIOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 625.7, ALogP 4.66, HBA 7, HBD 1, PSA 101.31, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIKey: OPJKMMFFRDLOMZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.5, ALogP 1.6, HBA 8, HBD 0, PSA 110.69, QED 0.45
Compound (SMILES): O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: GVZUURLSOQZOIX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.19, ALogP 3.45, HBA 5, HBD 1, PSA 77.13, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccco1)N/C(=C\c1ccco1)C(=O)NCCc1nc2ccccc2[nH]1
InChIKey: DMFQCPHUICTDBF-GXZXSNFWSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.44, ALogP 3.28, HBA 5, HBD 3, PSA 113.16, QED 0.38
Compound (SMILES): CCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIKey: QQWGJAPOKIMOPE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.89, ALogP 4.96, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): O=C(O)COc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: JOCPHPQXXPFPSK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 504.91, ALogP 3.96, HBA 8, HBD 3, PSA 160.23, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)NCCC2=CCCCC2)cc1
InChIKey: VQMCKJHXTJPYRP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.36, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: IJGNYDUQDVAFTM-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 443.51, ALogP 2.81, HBA 8, HBD 0, PSA 82.37, QED 0.45
Compound (SMILES): CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: PMIRMJONPNYBQT-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 440.59, ALogP 3.49, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3c(C#N)cnn3C)no2)cc1
InChIKey: FDDYPOTWBCFJKR-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.31, ALogP 2.51, HBA 6, HBD 1, PSA 96.74, QED 0.8
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1Cn1nnc2ccccc21
InChIKey: JFIGYRMIWCLVIK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.44, ALogP 2.74, HBA 8, HBD 2, PSA 127.66, QED 0.53
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc4ncccc34)N3CCC[C@@]123
InChIKey: JPVPWMCTCGVGKK-WYRQLCSISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.94, ALogP 4.83, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CCOCCCNc1ccc(-c2ccccc2)nn1
InChIKey: ICOUCLBABPQCFU-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 2.98, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1cc(OC)c(NC(=O)c2csc3c2CCC(C)C3)cc1Cl
InChIKey: HJVAQMJIAZKTRL-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.88, ALogP 4.8, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC(=O)OCCCNc1cc(Sc2ccc(C)cc2)c2nonc2c1[N+](=O)[O-]
InChIKey: KRGXSGJOUWFLKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.43, ALogP 3.96, HBA 9, HBD 1, PSA 120.39, QED 0.26
Compound (SMILES): Cl.O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: MUTVDBWBBMANIU-UHFFFAOYSA-N
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  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 533.6, ALogP 3.76, HBA 6, HBD 3, PSA 132.88, QED 0.4
Compound (SMILES): Cc1cc(Sc2nnc(N)s2)c2ccccc2n1
InChIKey: MPDLVRORXKKUPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 274.37, ALogP 3.13, HBA 6, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3)c1ccccc1F
InChIKey: WMKDZSSATJVMGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.46, ALogP 3.91, HBA 5, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): COc1ccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)cc1OC
InChIKey: NZWKEKMSNVGLRJ-MJGOQNOKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.38, ALogP 1.77, HBA 8, HBD 0, PSA 95.89, QED 0.71
Compound (SMILES): O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1
InChIKey: KYBZDPDOJLSNSO-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 3.28, HBA 4, HBD 1, PSA 62.91, QED 0.79
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2cccnc2)cc1
InChIKey: CXNXKSCFJKQGJK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.42, ALogP 2.46, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): Cc1cc(C)n(C(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIKey: LJNAVSDACSQNSK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.36, ALogP 3.36, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: HRLRDIXRNYARSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.46, ALogP 3.19, HBA 6, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(-c5ccccc5F)nn(C)c4s3)CC2)cc1
InChIKey: FYIPTLJERPYMPF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 462.55, ALogP 4.61, HBA 6, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: XCPXLPAJFDXQSJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 708.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.42, ALogP 3.57, HBA 6, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NCERYNQVHFDRME-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 426.86, ALogP 4.39, HBA 6, HBD 1, PSA 107.13, QED 0.49
Compound (SMILES): CN1CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MLWPMNPWPULRKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.44, ALogP 0.5, HBA 4, HBD 2, PSA 79, QED 0.47
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(NN)c12
InChIKey: VHWNARFLVWATEW-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 267.34, ALogP 2.38, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2o1)c1ccccc1
InChIKey: WPGLXMDYJLUIJR-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 280.28, ALogP 3.47, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: NAKJRDICKWRZKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.63, ALogP 4.17, HBA 7, HBD 1, PSA 102.01, QED 0.47
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c(O)nc2cc1OC
InChIKey: SCEMVFGLXPSCIH-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 452.56, ALogP 4.02, HBA 9, HBD 1, PSA 98.42, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1OC
InChIKey: UAAMCCFTNYAEKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.47, ALogP 4.51, HBA 5, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1Oc1ccccc1
InChIKey: ZURKGCGPTUUAQN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.3, ALogP 3.59, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1ccnc1
InChIKey: BQOFGKPHQYUFBI-VBKFSLOCSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 6454 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.52, ALogP 2.82, HBA 6, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2S/C1=C/Nc1cccc(Cl)c1
InChIKey: JUATYUIPUIQTHK-NTEUORMPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.79, ALogP 4.34, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2n1
InChIKey: IKKDCAUFARXLAG-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.38, ALogP 3.07, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1
InChIKey: WVCNYUFNRBOQCW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 538.65, ALogP 4.51, HBA 8, HBD 1, PSA 110.6, QED 0.35
Compound (SMILES): C=CCNC(=O)C1CCN(c2nc(C)cc(-c3ccccc3)n2)CC1
InChIKey: TYAQBFYQXNIDBA-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 336.44, ALogP 2.97, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): Cc1cccc(CN(C)CCc2ccccn2)c1
InChIKey: DRXCKFKJCBLSLA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.35, ALogP 3.06, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3)n2)cc1
InChIKey: DVTLQDKKTSMLFA-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 390.54, ALogP 3.21, HBA 8, HBD 2, PSA 89.19, QED 0.75
Compound (SMILES): O=C(CSc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: HBBRIHIIXPWUFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.87, ALogP 5.86, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): COc1ccc(-n2nc3ccc(NS(C)(=O)=O)cc3n2)cc1Cl
InChIKey: GKBSHHHDAPJWJO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 352.8, ALogP 2.45, HBA 6, HBD 1, PSA 86.11, QED 0.78
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CC1CCCO1
InChIKey: DDYGZGMTWMFEHB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.3, ALogP 4.09, HBA 5, HBD 0, PSA 57.53, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NCC(=O)c2ccccc2)cc1
InChIKey: UGCZUTLGRZMATM-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 269.3, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccncc2)c(C)c1
InChIKey: VCQCMNGNJPRHPQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.53, ALogP 4.74, HBA 6, HBD 1, PSA 92.62, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl
InChIKey: BEGKFDPUBVELIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.14, ALogP 3.65, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(/C=C(\C#N)C(N)=O)c(OC)c1
InChIKey: WPPQGZFEWZSGOX-WEVVVXLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 232.24, ALogP 1.1, HBA 4, HBD 1, PSA 85.34, QED 0.62
Compound (SMILES): Cc1ccc2c(CC(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1
InChIKey: DINFBIHQBARJSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.41, ALogP 3.26, HBA 6, HBD 1, PSA 87, QED 0.64
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C
InChIKey: XVAKBFGFQSCBJZ-UYRXBGFRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.49, ALogP 4.96, HBA 5, HBD 2, PSA 100.03, QED 0.4
Compound (SMILES): Cc1c(OCC(=O)C(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: QNYSGBIAUMGVQL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7828 nM (pChEMBL 5.110000133514404)
Descriptors: MW 350.41, ALogP 4.76, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)o1
InChIKey: XWXNPQIHHVMAHM-CMDGGOBGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.29, ALogP 2.34, HBA 3, HBD 2, PSA 85.33, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(OC)c1
InChIKey: PBEDBRHBWJQOQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.84, ALogP 4.84, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1.O=C(O)C(=O)O
InChIKey: SQDFOOWYKGOMPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92466 nM (pChEMBL 4.033999919891357)
Descriptors: MW 316.43, ALogP 2.71, HBA 4, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@H]2c1csc(-c2ccccc2)n1
InChIKey: DIDVQQHUMYJCEX-IZOSRURYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.64, ALogP 6.4, HBA 4, HBD 1, PSA 50.19, QED 0.58