lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc2ccccc2c1
InChIKey: LKLCXKAYUHYWRB-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 315.42, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cccc(NC2=NN=C(c3ccccc3F)CS2)c1C
InChIKey: GCYLOSBHOCQBTH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.4, ALogP 4.36, HBA 4, HBD 1, PSA 36.75, QED 0.89
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4nccnc4N)c3)cc2C(F)(F)F)CC1
InChIKey: PDZZONMGHLSPDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 541.58, ALogP 4.03, HBA 7, HBD 3, PSA 116.48, QED 0.41
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3nc2O)c1
InChIKey: JXSCQQFCXBYERQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.51, ALogP 3.72, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccc2c(c1)OCO2
InChIKey: HQNMHDJCGMVDTP-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 246.23, ALogP 1.72, HBA 7, HBD 3, PSA 123.9, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)no1
InChIKey: UEYJIDFDGLNJJZ-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 376.51, ALogP 4.46, HBA 7, HBD 1, PSA 80.91, QED 0.52
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(N3CCCCC3)CC2)c1C
InChIKey: ULYFLVCJMYHRIB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.56, ALogP 4.14, HBA 4, HBD 0, PSA 45.55, QED 0.7
Compound (SMILES): CCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: VOKAQHRFCIVGNQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.36, ALogP 1.63, HBA 7, HBD 1, PSA 89.77, QED 0.64
Compound (SMILES): C=CCc1ccc(OCCN2CCc3ccccc3C2)c(OC)c1.O=C(O)C(=O)O
InChIKey: CZBWDIYGPMZWBZ-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 323.44, ALogP 3.86, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: MLIMTXWCEUAIBR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.52, ALogP 3.79, HBA 6, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccccc2)n(C(=O)c2ccc(N)cc2)n1
InChIKey: JDUOKNQNDMXZTA-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 292.34, ALogP 3.21, HBA 5, HBD 2, PSA 72.94, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Cysteine. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIKey: SGFORSQRCYIWSE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.58, ALogP 3.23, HBA 7, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: FIMLBRNZJKDEJN-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 413.55, ALogP 2.36, HBA 7, HBD 1, PSA 75.92, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccccc3C)nc2c1
InChIKey: MHDJEGWIKXAGRX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.38, ALogP 3.67, HBA 5, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCCN2CCOCC2)n1
InChIKey: KXIVJUPKORJYNH-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.37, ALogP 1.49, HBA 7, HBD 1, PSA 76.31, QED 0.9
Compound (SMILES): Fc1ccc(NCc2nnc(SCc3ccccc3)o2)cc1
InChIKey: OKPNHYNEUBRRCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 4.11, HBA 5, HBD 1, PSA 50.95, QED 0.69
Compound (SMILES): Cc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: XBOLFQWQTSGIFA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=c1oc(-c2ccccc2)nc2c1cnn2-c1ccccc1
InChIKey: BCCJIDPZJCOJRY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 289.29, ALogP 3.04, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)CCn3c(=O)c4cccn4c4cccnc43)CC2)c1
InChIKey: QVXDIUYYXRDRHV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 2.98, HBA 7, HBD 1, PSA 74.88, QED 0.39
Compound (SMILES): C=CC[n+]1c(C)csc1Nc1ccc(C)cc1.[Br-]
InChIKey: JBSJUORWCGVDCS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 245.37, ALogP 3.58, HBA 2, HBD 1, PSA 15.91, QED 0.64
Compound (SMILES): Cc1c(Nc2c3ccccc3nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: VNNJMJFCBTYYKX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.45, ALogP 4.93, HBA 5, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): COc1cc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1.O=C(O)C(=O)O
InChIKey: XLUFCDAABOZNCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.47, ALogP 2.19, HBA 7, HBD 1, PSA 72.5, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)c(OC)c3)CC2)cc1
InChIKey: VAZGMDOAMLPBOF-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 451.52, ALogP 3.85, HBA 7, HBD 0, PSA 77.27, QED 0.54
Compound (SMILES): Cc1ccc(C)c(Oc2coc3cc(OCC(=O)Nc4ccccc4C(C)C)ccc3c2=O)c1
InChIKey: IEFFWZBOEUDTCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.53, ALogP 6.34, HBA 5, HBD 1, PSA 77.77, QED 0.35
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1
InChIKey: PRLIISXLEITORQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.94, ALogP 3.91, HBA 8, HBD 2, PSA 132.85, QED 0.44
Compound (SMILES): COc1cc([N+](=O)[O-])cc2sc(NC(C)=O)nc12
InChIKey: BRFDMHKNXDOJBY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.27, ALogP 2.17, HBA 6, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)oc(=O)c1
InChIKey: OOVSNTUUUMJGOE-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 278.27, ALogP 2.62, HBA 6, HBD 0, PSA 57.9, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XMZLNSMXWQVWPG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.44, ALogP 3.03, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): CCn1cc2nc(SCc3cccc(OC)c3)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIKey: KIICDXGBWYKHFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.96, ALogP 4.62, HBA 7, HBD 0, PSA 61.94, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: MIZJXDWCEQWXAA-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.83, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O
InChIKey: MRDFRSHWRXDJCG-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 335.4, ALogP 3.47, HBA 4, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1
InChIKey: AWQTVWMPPTYLII-VLGSNPHXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.6, ALogP 7.79, HBA 2, HBD 0, PSA 16.13, QED 0.27
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)CCCC2
InChIKey: YPVPTDGLGFOXBD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.38, ALogP 2.98, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1
InChIKey: NDSGPJNBAHPYKG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.4, ALogP 2.24, HBA 5, HBD 2, PSA 80.56, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCCN2CCCCC12
InChIKey: OVSLXLJKOJXULE-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 288.39, ALogP 3.5, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1Nc1ccccc1
InChIKey: FIHKPCNNRDKJOQ-LCYFTJDESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.41, ALogP 3.31, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COc1cc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1
InChIKey: QHTIVGKQEUWFHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.4, ALogP 3.24, HBA 8, HBD 1, PSA 101.28, QED 0.6
Compound (SMILES): CCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1
InChIKey: HRWQBBPCUAEGLR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.33, ALogP 4.17, HBA 7, HBD 2, PSA 97.87, QED 0.56
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3)nc2C#N)cc1
InChIKey: VOSCNVPSJVNVQZ-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 349.39, ALogP 3.79, HBA 6, HBD 1, PSA 80.31, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl
InChIKey: MCSHPTURECBLIZ-UXBLZVDNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 516.2, ALogP 5.8, HBA 4, HBD 2, PSA 88.41, QED 0.41
Compound (SMILES): CC(C)C1Cc2nc(O)c(C(=O)O)cc2CO1
InChIKey: AFUFXACRYGRXQR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.25, ALogP 1.58, HBA 4, HBD 2, PSA 79.65, QED 0.82
Compound (SMILES): Cc1c(NC(=O)C(C)(C)C)cccc1-c1nc2ccccc2s1
InChIKey: NOHRUJYHRLMFEI-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 324.45, ALogP 5.26, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)s1
InChIKey: ZHXMHIXLYABNRL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.6, ALogP 4.04, HBA 7, HBD 1, PSA 92.26, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1
InChIKey: ODWWYPPVAKCYBN-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 490.54, ALogP 4.61, HBA 8, HBD 2, PSA 123.42, QED 0.22
Compound (SMILES): O=C(c1ccccn1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: ZOKMSTXFTQPELT-DYTRJAOYSA-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 393.49, ALogP 5.52, HBA 3, HBD 0, PSA 45.56, QED 0.59
Compound (SMILES): CCC1=[N+](CC(=O)c2ccc(Br)cc2)CCn2c(C)ccc21.[Br-]
InChIKey: WHXOFMDYLKHWNV-UHFFFAOYSA-M
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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.28, ALogP 3.67, HBA 2, HBD 0, PSA 25.01, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIKey: GZFFFXFANGCAAU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.49, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CCN=C(S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12
InChIKey: YGOQYLWYOIRGPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.39, ALogP 4.39, HBA 3, HBD 3, PSA 73.1, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: LMYLGRCCWYXICQ-VOTSOKGWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 3.86, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(Cl)cc4)cnn23)cc1
InChIKey: IJSAGNZMJWEPAS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.86, ALogP 5.06, HBA 5, HBD 2, PSA 71.32, QED 0.51
Compound (SMILES): CCCn1c(CCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: FMLXLNNANFBLGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.69, ALogP 4.63, HBA 6, HBD 1, PSA 93.53, QED 0.31
Compound (SMILES): Clc1ccccc1NN(Cc1ccncc1)c1ccccc1Cl
InChIKey: OEWOKUHPJQNSCI-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.25, ALogP 5.42, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccccc1)N1CCCCC1
InChIKey: NSXJBTFGLJLMOV-SQFISAMPSA-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 393.72, ALogP 5.6, HBA 4, HBD 0, PSA 46.38, QED 0.28
Compound (SMILES): Nc1c(-c2nc(-c3ccccc3)cs2)c2ccccn2c1C(=O)c1ccc2c(c1)OCO2
InChIKey: FAAKBSLZAWOUBJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.5, ALogP 5.27, HBA 7, HBD 1, PSA 78.85, QED 0.39
Compound (SMILES): COc1cccc(NC2=C(C#N)C(=O)NC(c3cccc(OC)c3O)S2)c1
InChIKey: VYXNXORVNZHJAE-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.43, ALogP 3.12, HBA 7, HBD 3, PSA 103.61, QED 0.73
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cc(C(=O)NCCOc3ccc(C)cc3)cc([N+](=O)[O-])c2)cc1
InChIKey: IESBTURUBOXZOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.52, ALogP 3.83, HBA 6, HBD 2, PSA 119.8, QED 0.25
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@@]5(O)C[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: XHGUFHFDJMCVEN-NFKZXDEVSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 213.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 588.56, ALogP 1.69, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCC(NC(=O)c2ccc(Br)cc2)CC1
InChIKey: CIDWMBFGIDEDKO-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 435.37, ALogP 2.98, HBA 6, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1C
InChIKey: BJKKIOXUJOGZMN-WUJWULDRSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.39, ALogP 2.35, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)o1
InChIKey: FIHXOZCALBDGQK-FBHDLOMBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 506.49, ALogP 4.36, HBA 8, HBD 2, PSA 135.38, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CCN2CCCCCC2)c(OC)c1.Cl
InChIKey: HDLSMHHUAYBNLZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.41, ALogP 2.91, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CCCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(C)cc2)oc1C
InChIKey: CNOPYMHCKAHCEQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.47, ALogP 3.12, HBA 4, HBD 1, PSA 78.19, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: USAZRKNGNDXCGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.46, ALogP 4.17, HBA 4, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): COc1ccc(-c2nnc(-c3cccnc3)o2)cc1OC
InChIKey: KNHQDHACCVXHFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.29, ALogP 2.82, HBA 6, HBD 0, PSA 70.27, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1
InChIKey: OFSUPMNXHDGMAU-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 376.52, ALogP 3.33, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(S)n2-c2ccccc2)cc1OC
InChIKey: UBDYNRJXUXDUAH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.43, ALogP 2.5, HBA 7, HBD 2, PSA 78.27, QED 0.65
Compound (SMILES): CC(C)Cn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccco1
InChIKey: MXGOJJMJRNUIAW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.91, ALogP 4.88, HBA 7, HBD 0, PSA 60.92, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(C)s2)n1
InChIKey: BSZXVUMROVBGBP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.41, ALogP 2.34, HBA 7, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: XWZMPZFEKASPMM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.48, ALogP 1.04, HBA 6, HBD 1, PSA 97.71, QED 0.67
Compound (SMILES): CCOP(=O)(C1=C(O)C(=O)C(C(C)(C)C)=CC1=O)c1ccccc1
InChIKey: QILIFOOKTOSGJM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.34, ALogP 3.52, HBA 5, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CCSc1nnc(NC(=O)C(Cc2ccccc2)n2cccc2)s1
InChIKey: LCUZPZKEROTJSU-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  27740 nM (pChEMBL 4.557000160217285)
Descriptors: MW 358.49, ALogP 3.87, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): COc1ccc(Cc2noc(CN(C)CCN3CCc4ccccc4C3)n2)cc1OC
InChIKey: ZBEGEYCCSWGFFZ-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 422.53, ALogP 3.17, HBA 7, HBD 0, PSA 63.86, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccco1)NCC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: HQFGYEIPFKYZQB-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.37, ALogP 1.64, HBA 4, HBD 3, PSA 100.02, QED 0.57
Compound (SMILES): CNC(=O)OCc1n(C)cc[n+]1C.[I-]
InChIKey: OXQOAGOIBOXFOU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 184.22, ALogP -0.29, HBA 3, HBD 1, PSA 47.14, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PDHQHECHNHGIMV-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 358.46, ALogP 2.46, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Oc1ccc(Br)cc1-c1cc[nH]n1
InChIKey: PNIKRSVKWZRJOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 239.07, ALogP 2.54, HBA 2, HBD 2, PSA 48.91, QED 0.8
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: BETUZLLWTBUNAS-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 398.53, ALogP 3.3, HBA 5, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): Cc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cc1
InChIKey: SGGADVFWKTYYAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.27, ALogP 1.89, HBA 6, HBD 2, PSA 106.97, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c1
InChIKey: SGXQALSRXDZSBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.01, ALogP 5.49, HBA 4, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: ZJVDIRBVFGOAPS-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 428.47, ALogP 0.75, HBA 9, HBD 1, PSA 133.09, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2OC)cc1OC
InChIKey: CBZHEUJJNGEIBA-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 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 495.56, ALogP 2.95, HBA 10, HBD 2, PSA 120.62, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1F
InChIKey: KVSAJZXFMCVXMA-PKNBQFBNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.54, ALogP 3, HBA 6, HBD 1, PSA 95.75, QED 0.73
Compound (SMILES): O=C(COC(=O)/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: CPGWMQYCDPEZBN-OWOJBTEDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 498.62, ALogP 2.8, HBA 6, HBD 2, PSA 110.8, QED 0.39
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4)nc(O)c3C2c2ccncc2)CCC1
InChIKey: ZBIBSAIMAGWEPG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.51, ALogP 5.08, HBA 7, HBD 2, PSA 91.49, QED 0.45
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: CNTRBPTXINOXHT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.92, ALogP 1.53, HBA 7, HBD 0, PSA 101.29, QED 0.59
Compound (SMILES): COC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BEDPIBBRLAHUAV-HWKANZROSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.34, ALogP 1.84, HBA 5, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: OHPWSVGEFNAHAQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 297.38, ALogP 0.25, HBA 3, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: DCDCMXNHFGOWSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.34, ALogP 3.84, HBA 3, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PXTKIYADTRPNTP-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 441.53, ALogP 3.92, HBA 5, HBD 0, PSA 58.69, QED 0.46