lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c2ccc(F)cc2)cc1
InChIKey: AJXRANAJHLFFGS-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 509.56, ALogP 5.23, HBA 8, HBD 0, PSA 86.92, QED 0.27
Compound (SMILES): CCc1cc(C(=O)Nc2sc(C)c(CC)c2C#N)no1
InChIKey: RLYBPEDTPKZRLB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.36, ALogP 3.29, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1
InChIKey: GCOBNMQHQFIDPH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.78, HBA 6, HBD 1, PSA 55.21, QED 0.7
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCC2(CC1)OCCO2
InChIKey: WPTFCTBFOOQKHH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 481.53, ALogP 2.82, HBA 8, HBD 1, PSA 95.02, QED 0.58
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIKey: JOZDVNMNPRLODN-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. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  30143 nM (pChEMBL 4.520999908447266)
Descriptors: MW 316.36, ALogP 3.26, HBA 4, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): c1coc(-c2nnc(-c3cccs3)o2)c1
InChIKey: GZSSKIHXBJWDEX-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 218.24, ALogP 3.06, HBA 5, HBD 0, PSA 52.06, QED 0.66
Compound (SMILES): CCOc1ccccc1OCc1nn2c(-c3ccc(C)cc3)nnc2s1
InChIKey: DRIPDOQVYJJOEF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.45, ALogP 4.14, HBA 7, HBD 0, PSA 61.54, QED 0.51
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PXVUUZZYTMXMIE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 470.53, ALogP 3.06, HBA 7, HBD 1, PSA 79.8, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCN4CCOCC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PSEBGPRXBWFQED-SNLOLGNNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 602.71, ALogP 3.23, HBA 7, HBD 0, PSA 84.32, QED 0.37
Compound (SMILES): COC(=O)c1sc(=S)n(-c2ccccc2)c1N
InChIKey: TVSSQEDFFUGSOL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 266.35, ALogP 2.64, HBA 6, HBD 1, PSA 57.25, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccccc1F.O=C(O)C(=O)O
InChIKey: NHTZJOPECYIEGL-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 364.42, ALogP 4.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCNC2)C1
InChIKey: RSZIWTFEDWNSMG-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.34, ALogP 2.43, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): C=CCNc1nnc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)s1
InChIKey: KGDCOZYEWALLSS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.46, ALogP 2.57, HBA 8, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1
InChIKey: BROSZMJOGNUDAM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.36, ALogP 3.72, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OC)cc1NC(=O)CN1CCCCC1
InChIKey: YXRQVJPCKRPJEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.58, ALogP 4.68, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: ZWIOVBNHINHJRO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.36, ALogP 3.68, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCCN2CCCC2)cc1
InChIKey: KDQDGSHNLSKTLZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2ccc(F)cc2)n1
InChIKey: PKYMXTYLQVXTMD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 2.23, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccccc3n2C)o1
InChIKey: KROALLFMYQSZJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP 3.04, HBA 4, HBD 0, PSA 48.03, QED 0.65
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccccn2)s1
InChIKey: YFTUTFOMSJUNFY-SOFGYWHQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.33, ALogP 2.46, HBA 5, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIKey: UXTNPNLYIOMMHB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.42, ALogP 2.45, HBA 6, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: ITQYRGNTKVPSCE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.41, ALogP 4.41, HBA 4, HBD 1, PSA 47.17, QED 0.58
Compound (SMILES): COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2cc1OC
InChIKey: SISOYOIFXLDGMB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.57, ALogP 3.85, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)cc1
InChIKey: PWAIQLWUYZQQJE-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 454.98, ALogP 5.78, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CCCC/C=C/C(NC(=O)C(C)(C)C)c1ccccc1
InChIKey: KCTBFCFWJGDMGN-SDNWHVSQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.42, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: JTMNVTCAWAASJR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 404.54, ALogP 4.44, HBA 6, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CCCC/C=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1OC
InChIKey: XBPZDGMKUBBJOT-QSOCIONNSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.51, ALogP 6, HBA 2, HBD 1, PSA 38.33, QED 0.25
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCCc4ccccc43)ccc2O1
InChIKey: XUDWDZXQXRDJAN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.5, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=c1c2ccccc2ncn1Cc1ccco1
InChIKey: IUWXBYWERSAMCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: MWSIDKOKQZWTOB-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 453.32, ALogP 2.84, HBA 6, HBD 2, PSA 106.23, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: FIILFJBXWCRCPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.9, ALogP 2.86, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COCCCNc1oc(-c2ccccc2Cl)nc1C#N
InChIKey: LRIRSUOVEOCOQR-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 291.74, ALogP 3.32, HBA 5, HBD 1, PSA 71.08, QED 0.83
Compound (SMILES): CN(C(=O)c1ccc(COc2ccccc2Br)o1)c1ccccc1
InChIKey: RBHYFHROWRTCEV-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 386.25, ALogP 4.9, HBA 3, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): Oc1c(C=Nc2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1
InChIKey: IVUUKJFUBZZMIL-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 340.38, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S
InChIKey: BIMBMDYDLFFWAE-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 474.42, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cc1nn2c(-c3cccc(NC(=O)c4ccco4)c3)nnc2c2ccccc12
InChIKey: CHIMGIWZUWGWIW-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 369.38, ALogP 4.1, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): CCSc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: WWCFHNBOXRXFER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.36, ALogP 2.77, HBA 6, HBD 1, PSA 75.59, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)Cc2cccc3ccccc23)cc1
InChIKey: AJBSLKKEBOMWTH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.44, ALogP 3.29, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F
InChIKey: DDTWRCSYRWXUMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21
InChIKey: QBLZURCAHPNDJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.29, ALogP 1.17, HBA 6, HBD 0, PSA 78.26, QED 0.78
Compound (SMILES): Cc1ccn2c(Nc3c(C)cccc3C)c(-c3ccsc3)nc2c1
InChIKey: FRYIXWBMVLUMFM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): CC(=O)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: CPZQDNHYJMCZHI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  18833.3 nM (pChEMBL 4.724999904632568)
Descriptors: MW 284.75, ALogP 4.51, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: CEEQZUMJDSZWSJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.9, ALogP 3.32, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N
InChIKey: IYGUAUGYXZNYII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 3.37, HBA 4, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: RUBGSNGIOBLHOB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8288 nM (pChEMBL 5.079999923706055)
Descriptors: MW 357.46, ALogP 3.13, HBA 5, HBD 1, PSA 100.63, QED 0.88
Compound (SMILES): CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4C)cc3)nc2s1
InChIKey: YMWLDJSZJXFVMB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.58, ALogP 5.19, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Cl)cc1
InChIKey: UKWNPLVBZWDCIL-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 408.96, ALogP 4.06, HBA 5, HBD 3, PSA 66.05, QED 0.34
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: OCGAPHDBOBMQRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.57, ALogP 4.91, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2c(C)c1Cl
InChIKey: MFBJDZHOGWNGIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.83, ALogP 4.3, HBA 3, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): O=C(CS)Nc1ccc2ccccc2c1
InChIKey: SGMHGVVTMOGJMX-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 217.29, ALogP 2.71, HBA 2, HBD 2, PSA 29.1, QED 0.74
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NCC(c1cccs1)N(C)C
InChIKey: WCNGLYKQWKVZKW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.48, ALogP 3.94, HBA 4, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1
InChIKey: UYXLZQXWQMBYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2O)CC1
InChIKey: SGZYIKWJEOMMRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.01, ALogP 3.57, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CBETYIIGANGMOI-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 453.52, ALogP 5, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): C=C(C)CNCC(=C)C.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: VIVCKDRUZKLWDE-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.55
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c(F)c1F
InChIKey: UWUAUBSTHKQAQC-WZZLAKADSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.59, ALogP 6.22, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIKey: MWCNONFICGHCLB-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 426.95, ALogP 6.22, HBA 6, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): CCn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: VZLSVWVOKBHFSI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.4, ALogP 4.09, HBA 3, HBD 2, PSA 42.21, QED 0.43
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1
InChIKey: QCPMERATGLKFHE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.41, ALogP 5.81, HBA 5, HBD 1, PSA 69.29, QED 0.19
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIKey: SMSLFSMAYOUFSR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.36, ALogP 2.44, HBA 5, HBD 2, PSA 99.85, QED 0.76
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NN1CCCCC1
InChIKey: LMTIXRWWHASMIC-GXDHUFHOSA-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 362.43, ALogP 1.44, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): O=C(NNc1nc2ccccc2o1)c1ccccc1
InChIKey: XSCYPIMTGGCJGO-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 253.26, ALogP 2.58, HBA 4, HBD 2, PSA 67.16, QED 0.7
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCc1ccccc1
InChIKey: CAHZKFZAFCIICT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.38, ALogP 3.35, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: NWFVOGCFAPVDLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.57, ALogP 3.52, HBA 6, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
InChIKey: RZKYEQDPDZUERB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.26, ALogP 2.3, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): O=C/C(=C\Nc1ccc(S(=O)(=O)CCO)cc1)c1nc2cc(Cl)ccc2o1
InChIKey: LNJHCCQLDOEINL-ZRDIBKRKSA-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 406.85, ALogP 2.9, HBA 7, HBD 2, PSA 109.5, QED 0.46
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1
InChIKey: BNDMKQXZAHCUNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.59, ALogP 3.99, HBA 9, HBD 1, PSA 103.41, QED 0.42
Compound (SMILES): CCCCc1ccc(-n2c(S)nnc2Cc2cccs2)cc1
InChIKey: HWJISTMCCXOCBO-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 329.49, ALogP 4.55, HBA 5, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2c(O)c3c(n(CC(C)C)c2=O)CCCC3)n1
InChIKey: YMZKZLDERWRGNO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.47, ALogP 3.11, HBA 6, HBD 2, PSA 84.22, QED 0.88
Compound (SMILES): CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1
InChIKey: ZNJJBPWVRMXZDC-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 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.38, ALogP 4.32, HBA 1, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: JRVWIILYWSBUMC-IPFQZCJUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 475.63, ALogP 5.11, HBA 5, HBD 3, PSA 69.75, QED 0.48
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cccc2cnccc12
InChIKey: KMFSWUHRISKCRW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O
InChIKey: OYKGNQNESCZSHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1
InChIKey: PPKGLFAPTQFTOC-QPJJXVBHSA-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 428.9, ALogP 4.06, HBA 5, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): CCCCCCc1cc2cc(C(N)=O)c(=N)oc2cc1O
InChIKey: SAWCUROFELBDAM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.35, ALogP 2.84, HBA 4, HBD 3, PSA 100.31, QED 0.71
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21
InChIKey: MTQSDDFNCZJZNN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.53, ALogP 3.29, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SLUMMLFVNUPJEW-KRWDZBQOSA-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 = 9931 nM (pChEMBL 5)
Descriptors: MW 421.43, ALogP 5.24, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): Cc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1
InChIKey: ITBWDVUOGOQLQE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.53, ALogP 3.19, HBA 6, HBD 0, PSA 54.9, QED 0.77
Compound (SMILES): COc1ccc(C(=O)/C=C/N(C)C)cc1
InChIKey: FXNAUCNJLHEGGF-CMDGGOBGSA-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 205.26, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=C(Nc1ccon1)c1cnc2sccn2c1=O
InChIKey: MOYQTOIZVLAVJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.25, ALogP 1, HBA 7, HBD 1, PSA 89.5, QED 0.74
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c(O)c1
InChIKey: WSTAZLFQFPBEJK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.26, ALogP 3.28, HBA 6, HBD 2, PSA 83.64, QED 0.82
Compound (SMILES): O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(O)cc1
InChIKey: GUVWKXLQBOLHOI-ZROIWOOFSA-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 299.71, ALogP 3.39, HBA 4, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): Cc1c(O)c(O)cc2c1CC=C1[C@]3(C)CC[C@]4(C)CC[C@@](C)(C(=O)O)CC4[C@]3(C)CC[C@]12C
InChIKey: WZAUFGYINZYCKH-USRFKFGXSA-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 452.64, ALogP 6.64, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): COc1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIKey: SMCAJBZOIXGQPR-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 294.38, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)s1
InChIKey: MKUUSBDOFHLNDM-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 391.48, ALogP 2.81, HBA 9, HBD 1, PSA 103.03, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
InChIKey: OFTKNTOJNCGCOK-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 468.51, ALogP 2.45, HBA 8, HBD 0, PSA 92.93, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)c1
InChIKey: IRKWYAPWMYVYGX-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 443.48, ALogP 2.41, HBA 6, HBD 1, PSA 114.37, QED 0.69
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2OCC)CC(=O)N1
InChIKey: RAOSUHAWSOXLIJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.41, ALogP 3.34, HBA 4, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cnc(C)cn2)c1
InChIKey: NCOUAASDCMGEQC-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIKey: BXSWMSHTCVMDQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.51, ALogP 3.73, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccccc1
InChIKey: FHUSOYHJXBSZSM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 4.91, HBA 3, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cccnc1
InChIKey: SIVXBEYJRWTZEZ-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.38, ALogP 1.43, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: HQTMNPFEMVNHON-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 431.54, ALogP 4.54, HBA 4, HBD 1, PSA 65.79, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1
InChIKey: KSWTZWZWXNRRGC-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 545.89, ALogP 6.15, HBA 3, HBD 0, PSA 49.85, QED 0.34