lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KDIZSMIMMUFGBN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.39, ALogP 3.33, HBA 3, HBD 1, PSA 59.31, QED 0.63
Compound (SMILES): O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(Cl)cc1
InChIKey: AWDCJFHYBSNKEE-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 461.95, ALogP 3.59, HBA 5, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-WQLSENKSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): O=C(/C=C\c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-FPLPWBNLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccccc1Cl
InChIKey: CVUFZOYMERKZRC-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 7796 nM (pChEMBL 5.110000133514404)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: SSVSRXVQUKQNCA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.07, ALogP 4.98, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C
InChIKey: BVJMCVUCSGLWDW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 339.41, ALogP 2.01, HBA 6, HBD 1, PSA 85.46, QED 0.5
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N
InChIKey: VHJJCZMILNGKLL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.53, ALogP 1.3, HBA 8, HBD 2, PSA 104.72, QED 0.43
Compound (SMILES): CC(C)c1ccc(O)c(N)c1
InChIKey: WXULIANDWRYTKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 2.1, HBA 2, HBD 2, PSA 46.25, QED 0.48
Compound (SMILES): Cc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: WXFFLYLXDMTJAK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1
InChIKey: ZOLHTIXDWSGWAP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.39, ALogP 3.29, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1
InChIKey: WHTKINMLPLRGKM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.32, ALogP 3.66, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): CCCCCC/C(C)=C1/SC(=S)NC1=O
InChIKey: BACSRAZDDCGUQS-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.4, ALogP 3.38, HBA 3, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: SUEDPLSNXHDQJF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 294.36, ALogP 2.54, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): N#Cc1ccsc1NC(=O)COc1ccc(-c2nnco2)cc1
InChIKey: NBPYPVKMRZJRLR-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 326.34, ALogP 2.69, HBA 7, HBD 1, PSA 101.04, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccccn1
InChIKey: QIRPQRUYXYRWSJ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCOC(=O)c1c(-c2ccsc2)csc1N
InChIKey: TWYUHKOUAMWNON-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 253.35, ALogP 3.24, HBA 5, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: XJYHSFUVRQJKOT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 467.91, ALogP 3.93, HBA 6, HBD 1, PSA 101.74, QED 0.56
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc(F)c2)c1
InChIKey: FBNGAGCTOBRTFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.3, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: HCNLDGTUMBOHKT-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9610 nM (pChEMBL 5.017000198364258)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(S)nnc1CCn1nc(C)c(Br)c1C
InChIKey: VCTJKFKVZDECBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.33, ALogP 3.38, HBA 7, HBD 1, PSA 57.76, QED 0.66
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)o1
InChIKey: UYEYPATYXUVPQG-ODLFYWEKSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.85, ALogP 4.7, HBA 4, HBD 2, PSA 99.85, QED 0.45
Compound (SMILES): Nc1nnc(S)n1N=C1C(=O)Nc2ccccc21
InChIKey: PRKCMWUATRLCBA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.28, ALogP 0.35, HBA 7, HBD 3, PSA 98.19, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC
InChIKey: BENFIQSABZDVAW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.58, ALogP 3.86, HBA 7, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1
InChIKey: OKUUCTJPQJBHRR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.55, ALogP 5.42, HBA 7, HBD 1, PSA 77.88, QED 0.34
Compound (SMILES): CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1
InChIKey: XUVHWWHRMKGYMV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.4, ALogP 2.78, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): O=c1c2ccccc2sc2nc(C3CCCCC3)n(Cc3ccco3)c(=O)c12
InChIKey: RXWYDJGIPKMRIN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 4.66, HBA 6, HBD 0, PSA 65.1, QED 0.48
Compound (SMILES): COCCN=C(S)NN=C1CCCCCC1
InChIKey: HUNRLTPXXMDYGU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.38, ALogP 2.22, HBA 3, HBD 2, PSA 45.98, QED 0.2
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIKey: CNYGFPPAGUCRIC-UHFFFAOYSA-L
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.47, ALogP 4.39, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: GURBBFVQHCWHMJ-KPKJPENVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.85, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COn1c(SCc2ccc(C)cc2C)nc2ccccc2c1=O
InChIKey: PZGMHQWYGZWQMO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.42, ALogP 3.36, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIKey: GRPFFRUWJFDTTI-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 433.51, ALogP 2.58, HBA 7, HBD 1, PSA 97.83, QED 0.66
Compound (SMILES): COc1ccc(OC)c(N/C=C/C(=O)c2ccccc2)c1
InChIKey: HHDHYFWVOOMKRY-ZHACJKMWSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.33, ALogP 3.51, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIKey: SBUHIFVNJTZZLL-VOTSOKGWSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.33, ALogP 2.71, HBA 5, HBD 2, PSA 97.41, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1OC
InChIKey: NDVPDWNOBZMBJE-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 362.45, ALogP 5.49, HBA 4, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: AJQCKNBBHOVJGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.44, ALogP 4.15, HBA 4, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): COc1ccccc1N1C(=O)S/C(=C\c2ccc(C)s2)C1=O
InChIKey: CKTIARXUFCVGMF-ZROIWOOFSA-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 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 331.42, ALogP 4.31, HBA 5, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIKey: TXIAXKJMKHVHHY-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 381.46, ALogP 3.82, HBA 6, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccs1
InChIKey: QTCSSQQPPVORLU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.46, ALogP 3.51, HBA 6, HBD 1, PSA 78.72, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ncn2-c1ccccc1
InChIKey: VHNBWFBTATVTLH-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 274.28, ALogP 2.65, HBA 4, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): [O-][n+]1cccc2c(Br)cc(Br)c(O)c21
InChIKey: BRWYIVVRBSLDDK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.95, ALogP 2.7, HBA 2, HBD 1, PSA 47.17, QED 0.6
Compound (SMILES): COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1O
InChIKey: RYSHBQZAFOJVCW-YVMONPNESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  3220 nM (pChEMBL 5.492000102996826)
Descriptors: MW 264.31, ALogP 1.09, HBA 4, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): COc1cc2c(cc1NC(=O)Nc1ccc(C)cc1)oc1ccccc12
InChIKey: NHUFMLBHTYMPIW-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 346.39, ALogP 5.55, HBA 3, HBD 2, PSA 63.5, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: UUHNXOUEZWLGNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.78, ALogP 5.29, HBA 4, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1
InChIKey: WUEYWWVFLYZUQS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.97, ALogP 5.21, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CN(C)CCCN(C(=O)CCSc1ccccc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: LLHAZJSYRPYHIO-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54710 nM (pChEMBL 4.26200008392334)
Descriptors: MW 443.59, ALogP 4.49, HBA 7, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): O=C(NC(=S)NCc1ccc(F)cc1)c1ccccc1
InChIKey: QGHCTEXADJZNBO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.35, ALogP 2.63, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(F)cc1
InChIKey: SUKPTNGJUYNFIG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.27, ALogP 2.92, HBA 3, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): CCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
InChIKey: OMONPLZBCRLONR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.49, ALogP 4, HBA 5, HBD 0, PSA 66.22, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: ZXVDMWFGCWOTEP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4821 nM (pChEMBL 5.320000171661377)
Descriptors: MW 296.36, ALogP 2.69, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O
InChIKey: CERAMFLZAAUZAB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.45, ALogP 3.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCCO4)s1
InChIKey: BAHVTSFWVQQWLN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.5, ALogP 3.46, HBA 8, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: VGSAKAXHLKUBTF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 37030 nM (pChEMBL 4.429999828338623)
Descriptors: MW 331.42, ALogP 1.1, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CC1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: UFLHDBCVXZGJMP-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 410.5, ALogP 2.99, HBA 5, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: JWGUDDMHZNCSGD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: EC50 = 1321.87 nM (pChEMBL 5.880000114440918)
Descriptors: MW 410.52, ALogP 3.86, HBA 5, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OCC2CCCO2)cc1
InChIKey: IIWNGLGBKYAGTD-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 449.36, ALogP 5.93, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cc4ccccc4o3)ccc2n1C
InChIKey: ZJVZRHBVSDKYIE-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 318.38, ALogP 4.16, HBA 3, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZOVYCKLIBFQJHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.52, ALogP 4.25, HBA 6, HBD 0, PSA 83.95, QED 0.39
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1cc2ccccc2cc1O
InChIKey: XFCCKOHKVLGFGL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.42, ALogP 5, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1
InChIKey: NTFSRAZSEJROKC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.39, ALogP 3.36, HBA 6, HBD 1, PSA 77.5, QED 0.85
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: YIGBSQVLQFJCDF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 1, PSA 64.04, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2
InChIKey: OKNYPLINMPVUFV-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 368.4, ALogP 3.79, HBA 5, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)NC2CCCCC2)cc1
InChIKey: WKJAXTXVFWURFQ-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 322.5, ALogP 3.82, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1
InChIKey: BDDPXUZRHMQXHU-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 399.45, ALogP 4.33, HBA 6, HBD 0, PSA 75.4, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(OC(=S)N2CCOCC2)cc1
InChIKey: KEWCGDMCMSRWDQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.87, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): Nc1ccc2oc(-c3ccc4[nH]cnc4c3)nc2c1
InChIKey: ZGDMZBQVYDRREE-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 250.26, ALogP 2.95, HBA 4, HBD 2, PSA 80.73, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: PPPHOQFSIXVYRL-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 383.86, ALogP 4.98, HBA 5, HBD 1, PSA 78.92, QED 0.69
Compound (SMILES): CSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3
InChIKey: VABWNVQJWCRQBV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.48, ALogP 2.2, HBA 7, HBD 2, PSA 61.28, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1
InChIKey: VGTKHURTHBFCHG-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 462.58, ALogP 3.25, HBA 7, HBD 0, PSA 84.22, QED 0.46
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CCCCC1
InChIKey: XGVRPQDHOVUGQI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  17507 nM (pChEMBL 4.756999969482422)
Descriptors: MW 284.4, ALogP 3.65, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): O=C(c1ccccc1)n1c(=S)nc2ccccn21
InChIKey: IPVMSPLJNIIFKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.3, ALogP 2.55, HBA 5, HBD 0, PSA 39.3, QED 0.63
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)cc1Cl)[C@H]1c2cc(Br)ccc2OC[C@H]1CO
InChIKey: CRXUCUSHMRJHLJ-BMLIUANNSA-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  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 460.16, ALogP 4.96, HBA 3, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1Cl)CC2
InChIKey: VHCZYBSUTHBEDK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.79, ALogP 3.83, HBA 5, HBD 0, PSA 64.84, QED 0.62
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1
InChIKey: CITSPJPHVMRZRI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.78, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: SPNNEPQLTTUSOV-WDZFZDKYSA-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 340.45, ALogP 1.47, HBA 6, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC=O
InChIKey: QBOGNXYNFGASOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.34, ALogP 2.69, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): Clc1ccccc1-c1n[nH]c(-c2ccccc2)n1
InChIKey: AHWJVKKSEVAPMR-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.71, ALogP 3.79, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(Cl)cc3Cl)ccc21
InChIKey: BDNOMYXKJHTAPK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 422.34, ALogP 4.71, HBA 4, HBD 3, PSA 71.31, QED 0.25
Compound (SMILES): O=C(COc1ccccc1Cl)c1ccc2c(c1)CCCC2
InChIKey: PKMNMWMKPQAKBF-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 300.79, ALogP 4.48, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: ZUTDAWTWLZTAEP-AUWJEWJLSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 460.51, ALogP 3.69, HBA 8, HBD 2, PSA 120.94, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIKey: BFJQGJJCCRAGDN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 474.58, ALogP 3.09, HBA 6, HBD 2, PSA 129.88, QED 0.5
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2c1
InChIKey: WASACFKLYNLLTJ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.22, ALogP 3.58, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)c1
InChIKey: GFDCMKJJUIAILQ-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 361.4, ALogP 2.71, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1cccc(N(C(=O)c2cccs2)c2nc3ccccc3s2)c1
InChIKey: OBKNWEPTTGZTBB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.47, ALogP 5.34, HBA 5, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): CC(C)Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1CCC2
InChIKey: YPXFKUVCMSIRGC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.47, ALogP 4.05, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: MTRZTAUCBYTDQN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.46, ALogP 4.67, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: DXXTUWLUMLDCIK-GDNBJRDFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.4, ALogP 3.49, HBA 5, HBD 1, PSA 59.28, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1C
InChIKey: HYPDOIOMLRKUMC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.47, ALogP 4.74, HBA 7, HBD 1, PSA 94.05, QED 0.46
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1
InChIKey: AZYJVOGYWXOECX-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.54, ALogP 3.14, HBA 7, HBD 0, PSA 89.29, QED 0.47
Compound (SMILES): OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: GOTDNKUZEAZGFO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 524.24, ALogP 6.65, HBA 3, HBD 1, PSA 34.39, QED 0.32
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1-c1ccc(Cl)cc1
InChIKey: UUKHMCQBTJVIKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 4.12, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2C)cc1[N+](=O)[O-]
InChIKey: WSGKNENCCOTIEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.32, ALogP 3.53, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
InChIKey: NIDULHMLERISFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.29, ALogP 5.49, HBA 4, HBD 2, PSA 50.72, QED 0.48