lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-]
InChIKey: QCABNNYIVHKUDV-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 414.49, ALogP 5.83, HBA 4, HBD 2, PSA 49.03, QED 0.36
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)cc1OC
InChIKey: NEERENZXAZIERC-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 350.76, ALogP 3.7, HBA 4, HBD 3, PSA 96.89, QED 0.76
Compound (SMILES): CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: TVYZELNGUHDIRQ-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 304.39, ALogP 2.66, HBA 5, HBD 0, PSA 32.26, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIKey: LPPBGCUSIUPEPS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.62, ALogP 3.39, HBA 7, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(F)cc3F)cc(=O)c2c1
InChIKey: DNOHIDZOMWSYOR-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 271.27, ALogP 3.78, HBA 1, HBD 1, PSA 32.86, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: YSVYZZMJUNAQAV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.44, ALogP 4.04, HBA 7, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CCC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: BUOREIVKKAYCJA-BJMVGYQFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.31, ALogP 3.37, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CC(C)c1nc2sc3c(O)nc(S)nc3c2c2c1CCC2
InChIKey: YJHAKBFQXQBSNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.44, ALogP 3.85, HBA 6, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)n2-c2ccc(Cl)cc2)cc1
InChIKey: ITOIVFWPTADIEX-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 441.97, ALogP 5.63, HBA 7, HBD 0, PSA 57.01, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2-c1ccccc1OC
InChIKey: JFQBVEMGOMIRRM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.66, ALogP 3.02, HBA 8, HBD 0, PSA 93.97, QED 0.4
Compound (SMILES): COc1cc(OC)cc(-c2n[nH]c(N)n2)c1
InChIKey: FIBKWABDIGWXFW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 220.23, ALogP 1.07, HBA 5, HBD 2, PSA 86.05, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(O)cc1
InChIKey: CTOZKWIMRXNQGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.39, ALogP 3.16, HBA 6, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1
InChIKey: FXTIERVFPBOPEA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 381.46, ALogP 3.35, HBA 5, HBD 3, PSA 96.01, QED 0.61
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21
InChIKey: NYXDCQXDHQUHPS-PGMHBOJBSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5851 nM (pChEMBL 5.230000019073486)
Descriptors: MW 403.48, ALogP 3.29, HBA 4, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): CCCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)CC1CCCO1
InChIKey: ZDYCZYXJKQFZOO-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 468.6, ALogP 3.71, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCOCC2)c1O
InChIKey: GRHNVKMSVYIVFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.48, ALogP 3.45, HBA 7, HBD 1, PSA 80.73, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N2CN(Cc3ccco3)CN=C2S)c1
InChIKey: ACQHHFDUCCLQMS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.42, ALogP 3.42, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): O=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: XELQWVDIDTZBCE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.4, ALogP 4.29, HBA 5, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: ZLVBPZLRWOZOSZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.58, ALogP 4.46, HBA 6, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)CC1
InChIKey: AIUOKRVPXKPQFG-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 382.46, ALogP 3.04, HBA 5, HBD 0, PSA 68.61, QED 0.57
Compound (SMILES): COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: PQMIZDYWZGNWAP-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.75, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COC(=O)CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OQDBMGNDSYELAE-ZDUSSCGKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 1.82, HBA 9, HBD 1, PSA 137.69, QED 0.66
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1
InChIKey: ZYPPEAYPSITWMQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.64, ALogP 2.41, HBA 10, HBD 1, PSA 122.97, QED 0.47
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(C)cs2)c1
InChIKey: YPHDTGYNZXNJBK-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 262.33, ALogP 2.64, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)CN2CCSc3ccccc32)c1
InChIKey: HVHOTHLPAHEDTO-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 314.41, ALogP 3.25, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccccc21
InChIKey: YWBCAPBTHVBOBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 2.45, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1
InChIKey: AYTGRCZCAFVJPL-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 265.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=O
InChIKey: BCSGQDMAQOOCSY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.29, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(F)cc2)on1
InChIKey: HMIQPAFMHRBCRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.75, ALogP 4.06, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(Cl)cc1
InChIKey: XJTVYHTYJJPRMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.68, ALogP 3.24, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1ccc2cc(-c3[nH]ncc3CN3CCCN(c4ccccc4)CC3)ccc2c1
InChIKey: KLAPFOPYEAGECQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.54, ALogP 4.95, HBA 4, HBD 1, PSA 44.39, QED 0.5
Compound (SMILES): COc1ccc(Cn2nnnc2C(CC(C)C)N2CCN(c3ccccc3)CC2)cc1
InChIKey: CRSDTHJJISYTFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.56, ALogP 3.64, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): NC(=NOC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIKey: BEOZHZRIKWOEMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.27, ALogP 1.8, HBA 7, HBD 1, PSA 126.28, QED 0.3
Compound (SMILES): CCCn1nc(NC(=O)C2CCCO2)c2cc3cc(C)ccc3nc21
InChIKey: XPAMBURLIBSXDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 3.42, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccccc1
InChIKey: UOZXXBDZMZNDMV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.47, ALogP 2.68, HBA 7, HBD 0, PSA 65.06, QED 0.53
Compound (SMILES): Cn1c(N)c(C(C[N+](=O)[O-])c2c(F)cccc2Cl)c(=O)n(C)c1=O
InChIKey: UZSBXDGNEGFDJS-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 356.74, ALogP 0.87, HBA 7, HBD 1, PSA 113.16, QED 0.64
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccc2c(c1)OCO2
InChIKey: GRMBIPFDBFYYHD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.38, ALogP 3.43, HBA 3, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
InChIKey: RTDIDWVVPJYUCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.5, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): CCCc1cc(O)c2c(C)cc(=O)oc2c1
InChIKey: UDMRRUFQIPTYHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.25, ALogP 2.76, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1
InChIKey: UNRMQKCBBMBJGL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.42, ALogP 3.39, HBA 6, HBD 1, PSA 94.19, QED 0.52
Compound (SMILES): O=C(Nn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O)c1ccccc1
InChIKey: KVPGHBICSUXUCQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 55630 nM (pChEMBL 4.25)
Descriptors: MW 411.48, ALogP 4.27, HBA 6, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-]
InChIKey: BPDHCRHIJFWTLZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.34, ALogP 1.55, HBA 8, HBD 1, PSA 108.77, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OC)cc3)n2)cc1
InChIKey: LUARIMMADZPWAY-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 377.4, ALogP 3.6, HBA 5, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): CCN(CC)c1nc(C)nc2c1cnn2CCc1ccccc1.Cl
InChIKey: BQVNUTKUYPQNOL-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 309.42, ALogP 3.22, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(O)c3c(n(CC(C)C)c2=O)CCCC3)n1
InChIKey: YBJHLTVEIBSAAQ-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 433.53, ALogP 2.9, HBA 8, HBD 2, PSA 110.52, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NCC2CCCO2)nc1C
InChIKey: QUIYHHMLDJRKBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.35, ALogP 2.22, HBA 6, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2cccs2)cc1
InChIKey: GURHEAUJUYXNRS-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.57, ALogP 2.27, HBA 6, HBD 2, PSA 108.72, QED 0.48
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)C(S)=NCc3ccco3)c(O)nc2c1
InChIKey: SEGLBZGWXXOBBL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.53, ALogP 4.01, HBA 6, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)n1nnc(-c2cccs2)n1
InChIKey: WQAIUBFVLFEGEX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.51, ALogP 4.79, HBA 7, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): CCOc1ccc(CCNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1
InChIKey: GIMUYJDPKRNEKY-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 445.57, ALogP 4.2, HBA 6, HBD 1, PSA 81.41, QED 0.44
Compound (SMILES): O=C(CSc1nc(O)cc(O)n1)N1CCCc2ccccc21
InChIKey: VRHNWBWBURBUAT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.37, ALogP 1.96, HBA 6, HBD 2, PSA 86.55, QED 0.66
Compound (SMILES): COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3[nH]2)o1
InChIKey: CQJLREVXQVSCCB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.77, ALogP 3.89, HBA 5, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)s1
InChIKey: FNTBKZLWRJTRHW-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 3.05, HBA 9, HBD 1, PSA 124.32, QED 0.25
Compound (SMILES): CCOC(=O)c1[nH]cnc1N=Nc1c(O)ccc2ccccc12
InChIKey: QFGQXFPLOJFEDK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.31, ALogP 3.86, HBA 6, HBD 2, PSA 99.93, QED 0.56
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChIKey: HDGIJEHBWLESDJ-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 436.52, ALogP 1.13, HBA 8, HBD 2, PSA 104.72, QED 0.58
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NC1CCCCC1
InChIKey: XRVFNSGNRHTPDJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.84, ALogP 3.64, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1
InChIKey: SOCKWPIVXOIOAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.36, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: LIYXAVDGIFOWRC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.36, ALogP 3.76, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)nn1
InChIKey: MXKYKPVERUGGDH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.19, ALogP 3.76, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12
InChIKey: ZCAGJCCYRBTOSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.4, ALogP 2.66, HBA 7, HBD 2, PSA 99.14, QED 0.66
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: PJYOJPYRQHDAEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.54, ALogP 4.13, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C1C(=CNCCN2CCNCC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIKey: HVGXTVMBLLACNG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.58, ALogP 1.82, HBA 6, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): Cc1ccccc1-n1nc(C(=O)O)c(C)c(C#N)c1=O
InChIKey: SFEJDPWUGVSQFT-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 269.26, ALogP 1.42, HBA 5, HBD 1, PSA 95.98, QED 0.89
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(-c3cccc(OC)c3)n[nH]2)ccc1O
InChIKey: ODLIDIPJVSEZEB-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.4, ALogP 2.95, HBA 6, HBD 3, PSA 108.83, QED 0.43
Compound (SMILES): O=C1NC(=O)[C@@](Cc2ccccc2)(c2cccnc2)N1
InChIKey: PCPFITWOBPHEGE-OAHLLOKOSA-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 267.29, ALogP 1.36, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): COc1ccccc1Oc1nc(-c2cccnc2)nc2ccccc12
InChIKey: LFIIEPPXDVRMBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.36, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: IPANUAHQWFDVAG-BTJKTKAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Brc1ccc(-c2cnc(-c3cccs3)o2)cc1
InChIKey: ROGNHMLSMOWEBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.18, ALogP 4.83, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): COC(=O)c1nc(O)c2ccccc2c1O
InChIKey: JOURGLFWVLLAPY-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 219.2, ALogP 1.43, HBA 5, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2)oc2ccc(O)cc12
InChIKey: QOKRJIBOZKKPGI-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 342.42, ALogP 4.92, HBA 5, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21
InChIKey: ZHRSARYFPYGZLY-MKGVMWAWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.5, ALogP 3.35, HBA 7, HBD 1, PSA 116.16, QED 0.59
Compound (SMILES): COc1ccc(CCN(C)CC(=O)Nc2cc(C)nc3ccccc23)cc1OC.O=C(O)C(=O)O
InChIKey: DEZHFJBYKSSCJG-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.49, ALogP 3.67, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cc4ccccc4o3)N3CCC[C@@]123
InChIKey: JEEXQVRJRBVNDW-LTMIRXACSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 737.11 nM (pChEMBL 6.130000114440918)
Descriptors: MW 358.44, ALogP 4.38, HBA 3, HBD 0, PSA 36.69, QED 0.68
Compound (SMILES): CC1C(=O)C(C)C(c2cc(Cl)ccc2O)NC1c1cc(Cl)ccc1O
InChIKey: YBLSMVRDZNJMBC-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 380.27, ALogP 4.63, HBA 4, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: WKPFOSNUERXNOJ-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 449.54, ALogP 5.4, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): COc1ccc(C(=O)c2c(C)oc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1
InChIKey: ZUBULJFKGJZPRN-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 372.29, ALogP 3.5, HBA 8, HBD 1, PSA 145.95, QED 0.41
Compound (SMILES): COC(=O)Cc1cc(O)n2nc(C)cc2n1
InChIKey: WPHMTVNOXKBZKN-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 221.22, ALogP 0.46, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIKey: XGZBNKCIQQIWER-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 347.42, ALogP 3.91, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cn1
InChIKey: UCVNUOCWQUEYFF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.17, ALogP 2.89, HBA 5, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): O=C1N2CN(C(c3ccccc3)c3ccccc3)CN=C2SC1(CO)CO
InChIKey: UHRLBTXASDLBRY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.47, ALogP 1.66, HBA 6, HBD 2, PSA 76.37, QED 0.82
Compound (SMILES): Cc1cccc(N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)S(C)(=O)=O)c1C
InChIKey: AKNJJGCUPRKGPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.46, ALogP 3.57, HBA 5, HBD 2, PSA 115.19, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(N3CCC(C)CC3)n2)cc1
InChIKey: KOLFKNDMRPOIGS-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 317.38, ALogP 4.63, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: GJQYPTBJSLLYSO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.39, ALogP 1.96, HBA 9, HBD 0, PSA 99.86, QED 0.27
Compound (SMILES): CC1(C)Cc2nc3sc4c(NCCO)ncnc4c3cc2CS1
InChIKey: OBYIWIDPXYPQJG-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 346.48, ALogP 3.21, HBA 7, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): N#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: FKPSTRSNPVWINL-YRNVUSSQSA-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 285.69, ALogP 3.71, HBA 4, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): COc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1
InChIKey: IOXREBLQQOCZGU-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 452.62, ALogP 4.11, HBA 5, HBD 1, PSA 41.9, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)cc1OC
InChIKey: YTTBYIGPMXFNNH-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 538.6, ALogP 1.22, HBA 9, HBD 2, PSA 129.89, QED 0.35
Compound (SMILES): Cc1ccc[n+](CC(=O)c2cc3ccccc3oc2=O)c1.[Br-]
InChIKey: OWENTRAVNDRYKC-UHFFFAOYSA-M
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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 280.3, ALogP 2.27, HBA 3, HBD 0, PSA 51.16, QED 0.42