lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2CN=C(Nc3nc(C)cc(C)n3)N(Cc3ccc(OC)cc3)C2)cc1
InChIKey: HHFTZXSKANTTSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 446.56, ALogP 3.81, HBA 8, HBD 1, PSA 75.11, QED 0.59
Compound (SMILES): c1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: QDZRNYPMLTZANT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=c1c(C/C=C/c2ccccc2)c(O)ccn1Cc1ccc(Cl)cc1Cl
InChIKey: WFRAUCNBSDLATB-QPJJXVBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.28, ALogP 5.16, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CNC(=O)Cn1cnc2ccccc2c1=O
InChIKey: JMCMUUFGMXGJDZ-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 414.85, ALogP 2.12, HBA 6, HBD 2, PSA 102.32, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1
InChIKey: UYONAYBMPHZLFI-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 485.61, ALogP 5.09, HBA 5, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1
InChIKey: KWEFCFANUZRUQS-FNORWQNLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.74, ALogP 4.39, HBA 4, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: UIWDQXWMFKAHRL-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4894 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.83, ALogP 5.49, HBA 4, HBD 1, PSA 80.65, QED 0.46
Compound (SMILES): CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3
InChIKey: YMDMAOJFSHFBBN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 320.41, ALogP 2.92, HBA 6, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1OC
InChIKey: JWBDUUGGKCBZSH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.41, ALogP 3.71, HBA 5, HBD 1, PSA 42.85, QED 0.93
Compound (SMILES): COC(=O)c1ccc(OCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: OIKNJIISBBBBCF-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 277.36, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)C1
InChIKey: RQCFVZLCAUMJJM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.14, ALogP 3.18, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Clc1ncc(CN2CCN(Cc3ccccc3)CC2)s1
InChIKey: RYTHCWZATUZYKK-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 307.85, ALogP 3.11, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: QXAZOMDGGRSJGD-NTMALXAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.38, ALogP 2.69, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): COc1cccc(CNCc2ccc(SC)cc2)c1OC
InChIKey: CDUPTXNAHOCCGC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 303.43, ALogP 3.72, HBA 4, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)cc1O
InChIKey: GKEMPSJUPIZUPQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  11884 nM (pChEMBL 4.925000190734863)
Descriptors: MW 345.46, ALogP 3.87, HBA 5, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): OC1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: AFJINEGFZLTODN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.25, ALogP 0.27, HBA 5, HBD 2, PSA 77.93, QED 0.72
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OCC(=O)C(C)(C)C)CCCC3
InChIKey: NEJUBIUQWLQSLZ-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 344.41, ALogP 3.67, HBA 5, HBD 0, PSA 65.74, QED 0.79
Compound (SMILES): COc1cc(NC(=O)Cn2ccsc2=N)cc(OC)c1.Cl
InChIKey: WTNHWDXMPOHCBM-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 293.35, ALogP 1.68, HBA 6, HBD 2, PSA 76.34, QED 0.88
Compound (SMILES): COc1cc(CNCCCN2CCOCC2)c(Br)cc1OC(C)C.Cl
InChIKey: CRKWWPZEDFFIEA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.35, ALogP 3.06, HBA 5, HBD 1, PSA 42.96, QED 0.64
Compound (SMILES): CCn1nc(C)cc1C(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1
InChIKey: ZDWJOWARBXFWMD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.5, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): CN=C(S)NNC(=O)COc1ccccc1C
InChIKey: XAMVXDUMEPAEKD-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 253.33, ALogP 0.91, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccccc2Cl)s1
InChIKey: CHSAIHKZSQTNMB-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1
InChIKey: IRKSULICTUSQPI-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 421.01, ALogP 4, HBA 5, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): CSC1=NC(/C=C/c2c(Cl)cccc2Cl)=CC(C)(C)N1
InChIKey: FGDDFWOYMWOYQE-BQYQJAHWSA-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 327.28, ALogP 4.99, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: AGUGPKUQSAPRGB-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 484.33, ALogP 2.65, HBA 7, HBD 0, PSA 110.06, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)cc1
InChIKey: BBEFTNYLOYWKQF-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 387.44, ALogP 1.09, HBA 6, HBD 2, PSA 93.04, QED 0.69
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: ZRPWTKZYARBRSY-GQCTYLIASA-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 316.31, ALogP 1.34, HBA 6, HBD 0, PSA 88.86, QED 0.58
Compound (SMILES): O=C1CS/C(=C/C(=O)c2cccc(Cl)c2)N1
InChIKey: JRGMCBIWDZWFLJ-VZUCSPMQSA-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 253.71, ALogP 2.23, HBA 3, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): FC(F)(F)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CCCCC2
InChIKey: HVFLOMYHLCXUCE-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 376.43, ALogP 4.09, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)NN)=NOC45)C3C2=O)cc1OC
InChIKey: ZTKBTJUFYUKQLO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 428.45, ALogP -0.14, HBA 8, HBD 2, PSA 132.55, QED 0.28
Compound (SMILES): Fc1cccc(-c2oncc2-c2nnnn2-c2ccc(Cl)cc2)c1
InChIKey: OWIUKQJVUUHALF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.73, ALogP 3.78, HBA 6, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cccc(OC)c2)on1
InChIKey: KXKMZIMXHQZOAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.46, ALogP 4.39, HBA 5, HBD 0, PSA 64.8, QED 0.6
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc(F)cc2)cc1
InChIKey: NYSQHXXOVTVIEE-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 465.55, ALogP 3.75, HBA 7, HBD 1, PSA 73.97, QED 0.38
Compound (SMILES): C=CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIKey: CBYPMMJZPGRXON-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.37, ALogP 3.62, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NNC(=O)c1cccs1
InChIKey: CNJYKVBDIFQIEA-BQYQJAHWSA-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 306.77, ALogP 2.88, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: BAOUUHLTSHTBCW-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 511.58, ALogP 0.47, HBA 8, HBD 2, PSA 162.17, QED 0.46
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc(Br)s2)c2ccccc2n1Cc1ccccc1
InChIKey: VXMNVIRMSNTHQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.34, ALogP 4.68, HBA 5, HBD 1, PSA 50.78, QED 0.46
Compound (SMILES): COc1cccc(-n2c(-c3ccoc3)nc3ccccc3c2=O)c1
InChIKey: QQUSNSCVYAKXDG-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 318.33, ALogP 3.65, HBA 5, HBD 0, PSA 57.26, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1
InChIKey: DBELNUGSNLCSDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 3.53, HBA 6, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1ccc2c(c1)OCCO2
InChIKey: DJGHTUNTTQOJRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.48, ALogP 4.13, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): CCOC(=O)c1sc2cccc(F)c2c1N
InChIKey: NDCOPHDDFKYFJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.27, ALogP 2.8, HBA 4, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(Cc2ccccc2)CC1
InChIKey: WLFBEAMGIJRBPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 5.62, HBA 4, HBD 0, PSA 60.93, QED 0.31
Compound (SMILES): COc1ccc(-c2nn(CC(=O)NCCc3ccccc3)c(=S)n2C)cc1
InChIKey: MPWXZHIPNMHAJK-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 382.49, ALogP 2.99, HBA 6, HBD 1, PSA 61.08, QED 0.64
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)C(=O)NCc1ccco1
InChIKey: FKAIGOATWVAXAM-LDADJPATSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 6529 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.43, ALogP 4.65, HBA 4, HBD 1, PSA 70.96, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)c2cccs2)n1
InChIKey: GGIZNOYFCDEJFV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3nc2O)CC2COCCO2)c1
InChIKey: GICDZKSBCNHJTE-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 451.52, ALogP 4.02, HBA 6, HBD 2, PSA 93.15, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)cc1
InChIKey: GVLDADZFFXUKIO-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 403.36, ALogP 3.35, HBA 6, HBD 1, PSA 80.24, QED 0.66
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC
InChIKey: ICOWMNWFNQFYMK-UYRXBGFRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.55, ALogP 3.64, HBA 7, HBD 0, PSA 77.54, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: QVZAUJCDUFDKND-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 414.42, ALogP 4.97, HBA 5, HBD 2, PSA 89.8, QED 0.49
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2ccc(OC(F)F)cc2)CC1
InChIKey: QFHCSMRWEZDPFT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.46, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1Cl
InChIKey: HEDWPQRVACNPQK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.82, ALogP 4.28, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): CC1=C(C(N)=O)C(c2cccc(OCc3ccccc3)c2)n2nnnc2N1
InChIKey: IPCFXFGBLNKHLA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.39, ALogP 2.03, HBA 7, HBD 2, PSA 107.95, QED 0.72
Compound (SMILES): O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OTMFPIMAVATJCD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.45, ALogP 1.6, HBA 3, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: JHLJRSNPQYISNT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.45, ALogP 4.67, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: MQXNGYSPDOMMQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.34, ALogP 1.53, HBA 5, HBD 2, PSA 118.41, QED 0.63
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIKey: WBRDCFRCAWSNKK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.4, ALogP 2.35, HBA 9, HBD 1, PSA 124.32, QED 0.26
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: GUZZZSIEFIQCKV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 1.63, HBA 6, HBD 2, PSA 102.96, QED 0.72
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(OC)cc2C(C)(C)C)cc1
InChIKey: AOUQBZQEYAPCCP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.52, ALogP 3.57, HBA 5, HBD 2, PSA 59.95, QED 0.61
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1
InChIKey: SNJGUULXTCXKFR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.31, ALogP 4.02, HBA 2, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC
InChIKey: YIYWVUOIZVUKHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.37, ALogP 5.76, HBA 4, HBD 2, PSA 59.59, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC2(CC1)Nc1cccc3cccc(c13)N2
InChIKey: NGTIGGLDTVHXJM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.44, ALogP 5.61, HBA 2, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)Nc1ccc(OC)cc1
InChIKey: KGVWMSUAARCTIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.34, ALogP 3.75, HBA 4, HBD 3, PSA 92.45, QED 0.62
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1
InChIKey: YLDZKEKLSCFOEK-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 411.57, ALogP 2.55, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: UPRUUFPIQOAAEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.44, ALogP 1.69, HBA 9, HBD 2, PSA 124.17, QED 0.57
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3ccccc3c2=S)cc1
InChIKey: GQKGQHJVIGJFAV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1
InChIKey: WWTPVLDIWOLGIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.45, ALogP 4.47, HBA 5, HBD 0, PSA 68.2, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc(-c2cn3cc(Cl)ccc3n2)c1)N1CCOCC1
InChIKey: UVORGQQQNGAPST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.85, ALogP 2.68, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccco3)C2)cc1
InChIKey: JRWDDCGBZKBHNN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.38, ALogP 3.52, HBA 4, HBD 1, PSA 83.11, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1
InChIKey: JOGMCUAKKBPWEV-RGEXLXHISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.59, ALogP 2.58, HBA 7, HBD 1, PSA 116.75, QED 0.54
Compound (SMILES): O=C1c2cccnc2C(Nc2ccc(Br)cc2)N1Cc1cccs1
InChIKey: CDBCJJZJVMGQKB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.3, ALogP 4.67, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): Cc1ccc2nc(NCC(=O)O)nc(-c3ccccc3)c2c1
InChIKey: HZDXKIPWPBDGTG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 3.1, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OC)c3OC)n2)cc1OC
InChIKey: JLAMLGIKPIXXQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.35, ALogP 3.44, HBA 7, HBD 0, PSA 75.84, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC(C)C)c(C)c2c1
InChIKey: JXOQARGXPPWRJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.46, ALogP 2.91, HBA 4, HBD 1, PSA 79.62, QED 0.87
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2Oc2ccccc2Br)c(O)c1
InChIKey: FWZCPAVCZDSLJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.25, ALogP 4.38, HBA 6, HBD 2, PSA 90.49, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: AXBWNEUGRWWIOX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 0.9, HBA 7, HBD 0, PSA 96.23, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: RUOPTHMBPADHHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.9, ALogP 2.83, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccccc2Br)c(=O)o1
InChIKey: ZIJPAMQADXGOFI-VOTSOKGWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.15, ALogP 3.31, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CCCCC2
InChIKey: KZAAOZALALIPEY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64562 nM (pChEMBL 4.190000057220459)
Descriptors: MW 466.9, ALogP 4.16, HBA 8, HBD 1, PSA 124.84, QED 0.29
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2ccccc2OC)nc1C
InChIKey: GSYFWKHFAUJIKT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.37, ALogP 2.26, HBA 7, HBD 1, PSA 86.75, QED 0.81
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1Cl)c1cccnc1
InChIKey: BBJBBZPHZVFROW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.79, ALogP 1.68, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): Nc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: JISYKVUSPLFSRH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.37, ALogP 4.08, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Fc1ccc(NC2=NN=C(c3cc(F)ccc3F)CS2)cc1
InChIKey: FWMMJXAXTDSXGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.33, ALogP 4.02, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O
InChIKey: XBXFKYLICJNQPK-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 398.44, ALogP 3.13, HBA 8, HBD 2, PSA 98.5, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc(OC)c1OC
InChIKey: CKUJFQLUWJKQHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.5, ALogP 3.98, HBA 8, HBD 2, PSA 107.72, QED 0.4
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)NCc1cccs1
InChIKey: GYJXCSCCYQWVJI-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 323.45, ALogP 2.26, HBA 7, HBD 1, PSA 72.7, QED 0.83
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2nn(C)cc2Cl)cc1
InChIKey: FTPBTOKCGCMJFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.72, ALogP 2.12, HBA 6, HBD 0, PSA 70.42, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c2C)cc1
InChIKey: KWPXITIHJMLUTL-NDENLUEZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55947 nM (pChEMBL 4.251999855041504)
Descriptors: MW 424.55, ALogP 5.1, HBA 6, HBD 0, PSA 47.61, QED 0.42