lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nncn2C)cc1
InChIKey: ZCAUMKOIQUYZRZ-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 455.53, ALogP 2.67, HBA 9, HBD 2, PSA 131.76, QED 0.45
Compound (SMILES): O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCCO)C4=O)cc2C(=O)N1CCCCO
InChIKey: MTSHJIQHRBZACA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.46, ALogP 2.22, HBA 7, HBD 2, PSA 124.45, QED 0.42
Compound (SMILES): CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccc(F)cc1
InChIKey: KJIKDTWBRRJCDN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.5, ALogP 5.5, HBA 5, HBD 1, PSA 42.85, QED 0.56
Compound (SMILES): O=C(COC(=O)c1cccs1)NCCC1=CCCCC1
InChIKey: DWGRNSKETKACHL-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 293.39, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC(C)c1onc(C(=O)Nc2sc3c(c2C#N)CCC3)c1[N+](=O)[O-]
InChIKey: RBPYKAORWIFMTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.37, ALogP 3.38, HBA 7, HBD 1, PSA 122.06, QED 0.67
Compound (SMILES): O=C(NCc1cccs1)c1cnc2ccccn2c1=O
InChIKey: DSUHPZCPQXHOSI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.33, ALogP 1.69, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): Oc1ccccc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: BBHYPHDDSNJGIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.24, ALogP 4.13, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2)c1=O
InChIKey: UWBCNTCTAWMNBH-BJMVGYQFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.23, ALogP 3.76, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1
InChIKey: YSNIWNDBSPWLQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.43, ALogP 1.11, HBA 9, HBD 1, PSA 118.32, QED 0.5
Compound (SMILES): O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C/c1c[nH]nc1-c1ccccc1
InChIKey: SLWXFCRSCZNISO-CJLVFECKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.56, ALogP 5, HBA 4, HBD 1, PSA 61.35, QED 0.59
Compound (SMILES): Cc1ccc(OCCCCc2c(C)n[nH]c2C)cc1
InChIKey: UYCIXFJKJQZJNC-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 258.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cn1c(NC(=O)/C=C\c2ccccc2)cc(=O)n(C)c1=O
InChIKey: JWFOESGZVCHPIE-HJWRWDBZSA-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 285.3, ALogP 0.74, HBA 5, HBD 1, PSA 73.1, QED 0.85
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: DUUWHYWCCQNXKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 316.41, ALogP 3.45, HBA 6, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: XASVUAZIQHNYPS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.88, ALogP 5.81, HBA 6, HBD 1, PSA 98.27, QED 0.3
Compound (SMILES): O=C1C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)N1Cc1ccccc1
InChIKey: OQVMVLUBYGJINS-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 417.51, ALogP 5.11, HBA 2, HBD 0, PSA 37.38, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N=Nc2c(O)n(C)c3ccccc23)c(C)o1
InChIKey: IQGFATQXESIWPJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 4.02, HBA 5, HBD 1, PSA 80.09, QED 0.73
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccn2)c1
InChIKey: GTWRMBARSLRQSN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.43, ALogP 2.23, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: CSIOXUQIAQPNRS-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 324.42, ALogP 3.19, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: CLVMGLHYNADTTO-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 582.7, ALogP 5.91, HBA 5, HBD 3, PSA 112.76, QED 0.22
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccco1)nn3CC(C)C
InChIKey: WMVQZIABIMIQEH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.41, ALogP 4.39, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CC1Cc2ccccc2N1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: HPODVUDKRMAOMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.57, ALogP 3.07, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccco1
InChIKey: CJDRESMJUOCQEV-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 340.38, ALogP 3.61, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cccc(C)c2C)C1=O
InChIKey: RKYWSOLGBFAISM-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 377.44, ALogP 2.87, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: REKMQJYETOXPRJ-VZGYRVSQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.53, ALogP 4.17, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)cc1
InChIKey: NPNMFKRHFWMEOQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.32, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CCN1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1
InChIKey: HHGTZGAURBKQTF-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 375.47, ALogP 3.62, HBA 5, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)s1
InChIKey: XBFFBLMEEPOOFT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.52, ALogP 3.36, HBA 9, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1
InChIKey: MPSOSWRNBNEUHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.32, ALogP 1.6, HBA 5, HBD 2, PSA 78.17, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIKey: NUBQYKPYSSKNEB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 370.43, ALogP 3.32, HBA 4, HBD 2, PSA 88.41, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1cccc(F)c1
InChIKey: SMAUWOWLRGQSAK-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.33, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SCWXYLGUBRKPSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.74, ALogP 3.85, HBA 5, HBD 0, PSA 81.69, QED 0.31
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCC(=O)N2CCCC2)cc1
InChIKey: NQNZJTVJMPSFLB-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 = 8995 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.41, ALogP 0.6, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c3ccccc3n2)cc1
InChIKey: TVLXCVZLVHWRNV-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 512.59, ALogP 5.87, HBA 6, HBD 2, PSA 114.19, QED 0.29
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: PKYMFYZCWZKUNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.45, ALogP 3.34, HBA 6, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2s1
InChIKey: BLSJURRETVMTOL-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 397.53, ALogP 4.01, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(OCc1nc(O)c2c(-c3ccccc3)csc2n1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: NFOIXBJKGZKKCD-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 441.85, ALogP 4.98, HBA 8, HBD 1, PSA 115.45, QED 0.26
Compound (SMILES): CC(C)Nc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])s1
InChIKey: LCTCUPLYBJWMPU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.82, ALogP 4.07, HBA 7, HBD 1, PSA 80.95, QED 0.66
Compound (SMILES): Cc1ccc(Sc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIKey: BVLQJEDMJVEDCH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.32, ALogP 3.1, HBA 5, HBD 0, PSA 60.96, QED 0.63
Compound (SMILES): CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIKey: CKVFYRQXZWHDBC-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 348.36, ALogP 3.82, HBA 6, HBD 0, PSA 85.35, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)C(c3ccccc3O)C2)c1
InChIKey: HRANDJFALCCQMQ-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 469.95, ALogP 4.41, HBA 5, HBD 2, PSA 99.07, QED 0.58
Compound (SMILES): Cc1ccc(C)c2c3c([nH]c12)-c1nonc1CC3
InChIKey: LSDFHVHVVIUVLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.28, ALogP 2.93, HBA 3, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CSc2nccn2C)c(OC)c1
InChIKey: WDSHFVMSGNCNNY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 292.36, ALogP 2.41, HBA 6, HBD 0, PSA 53.35, QED 0.6
Compound (SMILES): NNc1ncnc2c1cnn2-c1ccccc1
InChIKey: LEMUGTJONNUQIK-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 226.24, ALogP 1.1, HBA 6, HBD 2, PSA 81.65, QED 0.5
Compound (SMILES): C/C(NNc1ccccc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: RISIFZYAMJYIHA-DTQAZKPQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.38, ALogP 2.16, HBA 5, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2sccc21
InChIKey: GALZBNGVPMGKTI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.37, ALogP 3.26, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): Brc1cccc(OCCOCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: VJQUGJNNSJZYNL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 311.18, ALogP 2.74, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1
InChIKey: HZJDQLJHRLGQBQ-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 414.87, ALogP 3.66, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1cccc(C)n1
InChIKey: PHZLUOIEBZHRQC-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 288.37, ALogP 3.37, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: AYKJLBQQBAWMTD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14700 nM (pChEMBL 4.833000183105469)
Descriptors: MW 404.25, ALogP 3.33, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1)c1ccccc1Cl
InChIKey: SJHFFYFERDWANY-IBGZPJMESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.86, ALogP 3.44, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: MRWBUBDKCFQAEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.37, ALogP 0.51, HBA 5, HBD 0, PSA 87.9, QED 0.75
Compound (SMILES): CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(OC)cc2OC)o1
InChIKey: HALNSYITXIPKLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.5, ALogP 4.24, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1
InChIKey: SNHGYKPURNCBCB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.57, ALogP 3.16, HBA 9, HBD 1, PSA 140.33, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3nc(Cl)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: TYSAQWKWYDBYJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.88, ALogP 1.7, HBA 8, HBD 0, PSA 66.85, QED 0.78
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC
InChIKey: ZTVYLXDJGMZHFH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.44, ALogP 3.43, HBA 8, HBD 2, PSA 124.64, QED 0.63
Compound (SMILES): COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc12
InChIKey: PBTTZAPOVASIAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.47, ALogP 4.54, HBA 6, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BXSFOIVYQMOQAG-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 492.62, ALogP 4.67, HBA 5, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): Cc1ccc(O)c(C(=O)CC(=O)c2ccc(Cl)cc2)c1
InChIKey: AALQRZYXRYPZSN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): Clc1ccccc1OCc1nnc(-c2ccccc2Br)o1
InChIKey: AJVKUWRKUUSINF-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 365.61, ALogP 4.73, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)c1
InChIKey: KSQRVISHADNGQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.35, ALogP 5.15, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(=O)NNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIKey: YOAQPPCKVGIRFP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.41, ALogP 1.41, HBA 7, HBD 3, PSA 95.47, QED 0.46
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2cccnc12
InChIKey: SEYFXASTLISDNM-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 415.49, ALogP 3.28, HBA 5, HBD 0, PSA 62.74, QED 0.64
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(Cl)c1
InChIKey: AROLOXYLTDPZTC-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 421.88, ALogP 5.15, HBA 4, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): CCN(CCN(C)C)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1
InChIKey: WFTAITSSFPJYHE-ZHACJKMWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.62, ALogP 3.1, HBA 6, HBD 0, PSA 86.96, QED 0.53
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2C(C[N+](=O)[O-])c2ccco2)cc1
InChIKey: PFYOYTNZIIHWRS-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 346.39, ALogP 5.14, HBA 3, HBD 1, PSA 72.07, QED 0.4
Compound (SMILES): CN(C)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N
InChIKey: IAGSPPNEMBPKMI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.78, ALogP 3.23, HBA 5, HBD 1, PSA 65.09, QED 0.83
Compound (SMILES): Cc1ccc2c(COC(=O)c3[nH]nc4ccccc34)cc(=O)oc2c1
InChIKey: NTMGPDVTVSBJEB-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 334.33, ALogP 3.33, HBA 5, HBD 1, PSA 85.19, QED 0.46
Compound (SMILES): Cc1[nH]c2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)nc-2cc1Br
InChIKey: XCBASSFRDZJVQA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.25, ALogP 3.86, HBA 6, HBD 1, PSA 101.78, QED 0.3
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3nnc(C4CC4)s3)nc2n1
InChIKey: NASUYBMTFSIPBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.36, ALogP 1.72, HBA 8, HBD 1, PSA 97.96, QED 0.79
Compound (SMILES): Oc1nc2ccccc2nc1C(F)(F)F
InChIKey: NOGLKXWLUDJZDQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Binding affinity to full length recombinant human biotin-labeled KHK by SPR assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 214.15, ALogP 2.35, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CCC(c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: NLDZXQDPUSNFOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.56, ALogP 3.05, HBA 11, HBD 2, PSA 127.88, QED 0.31
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)c1
InChIKey: ALACAGPUZXXAJG-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 407.56, ALogP 3.28, HBA 5, HBD 0, PSA 52.57, QED 0.78
Compound (SMILES): CC(NC(=O)c1ccc([N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2
InChIKey: MAIPNGKCZNLSRR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.37, ALogP 3.52, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2s1
InChIKey: NKHFFJNTSKMUAN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 2.88, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccccn2)no1
InChIKey: YRLWLALGGVGICR-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): O=C(N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: MTFMBDHEYHTHLH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.46, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(CSc1nc(O)c2c3c(sc2n1)CCCC3)NCCO
InChIKey: SHJASFITALTPQI-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 339.44, ALogP 1.48, HBA 7, HBD 3, PSA 95.34, QED 0.56
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCCC3
InChIKey: SRUIZVZXCPBTGE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.87, ALogP 3.69, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): O=S(=O)(NC1CCCCC1Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: QAYQHUGJUNSNOC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.9, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(Cl)c2)n1
InChIKey: HXZDHHOYLRFCQA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.95, ALogP 6.22, HBA 6, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2
InChIKey: ICEFPOBRJPBXFL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 2.83, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1
InChIKey: UOGMXZWRJOXTBC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 2.89, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C(NCCc1cccs1)C1CC(c2cccc(F)c2)=NO1
InChIKey: KZRUZVWJMPAJEF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2595 nM (pChEMBL 5.590000152587891)
Descriptors: MW 318.37, ALogP 2.74, HBA 4, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FGBGDNROVYGTRP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.34, ALogP 5.3, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): Cc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CCl)s1
InChIKey: BMKCSOXBJWYBOI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.22, ALogP 4.12, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
InChIKey: MNLXGKMHYOCLMH-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 378.48, ALogP 2.94, HBA 7, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2
InChIKey: AXFFBSQAKQPOAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 4.02, HBA 5, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): COc1cc2ccccc2cc1-c1nnc(COc2ccccc2)o1
InChIKey: SBNWSDNMCWPQOP-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 332.36, ALogP 4.48, HBA 5, HBD 0, PSA 57.38, QED 0.54
Compound (SMILES): Cc1nn2c(O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1
InChIKey: YWRFXGOYLYPQAA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 346.35, ALogP 3.99, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): Cc1c(N=C2N=C(NC(=O)c3cccs3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: HDIQTPDPEVFBGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.52, ALogP 3.81, HBA 6, HBD 1, PSA 80.75, QED 0.52
Compound (SMILES): Cn1cccc1C(=O)NC(=O)CSc1nc2ccccc2s1
InChIKey: WBNDJQAEQQGCPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.42, ALogP 2.68, HBA 6, HBD 1, PSA 63.99, QED 0.75