lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccco1
InChIKey: JUDFAWFMOZCWEZ-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 481.32, ALogP 4.11, HBA 6, HBD 2, PSA 106.87, QED 0.53
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCCO2
InChIKey: XRTSIORUDZRRLY-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 313.34, ALogP 2.71, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: QOZFCKXEVSGWGS-ZHIYBZGJSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIKey: HVYKCPZFHOVWLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.4, ALogP 4.62, HBA 5, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): O=C1c2ccccc2NC(c2ccncc2)N1c1ccccn1
InChIKey: HNXPTEGOEYUSBH-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 302.34, ALogP 3.25, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3SC(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: PFFYFNYHJJAZOY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.47, ALogP 6.26, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: QTLCHLVKNDJTRO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 530.68, ALogP 4.71, HBA 6, HBD 1, PSA 82.61, QED 0.39
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: BHFAJVAGGJLGJJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIKey: LEPVPLHDJMIMGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.39, ALogP 2.53, HBA 5, HBD 0, PSA 68.2, QED 0.86
Compound (SMILES): Clc1ccc(OCc2cn3ccccc3n2)c2ncccc12
InChIKey: GEGXYBHUAXCZKB-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 309.76, ALogP 4.11, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: JHMXKGMRRKUZPH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.34, ALogP 3.45, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)nc1
InChIKey: AQRPAURBYNAOOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.24, ALogP 2.78, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): c1ccc2nc(N3CCCC3)c(N3CCCC3)nc2c1
InChIKey: GTECYVGQRHRLBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.36, ALogP 2.83, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): O=C(CSc1cccc2cccnc12)N1CCCC1
InChIKey: RQGNWRSISVFFMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 32385.7 nM (pChEMBL 4.489999771118164)
Descriptors: MW 272.37, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C(OCC(=O)c1cccs1)c1ccccc1
InChIKey: WTRJBRYIHAPCFN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.29, ALogP 2.79, HBA 4, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: OTMCIDOARZOVGL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.68, ALogP 2.87, HBA 8, HBD 1, PSA 69.53, QED 0.46
Compound (SMILES): CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIKey: UDXIXURLORNTCF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.2, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: WDVGRZJJCSPCDM-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 251.21, ALogP 3.02, HBA 3, HBD 1, PSA 62.7, QED 0.78
Compound (SMILES): CN1CCN(c2cc(-c3ccc(N(C)C)cc3)ncn2)CC1
InChIKey: PWVARYIXKMJVQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.41, ALogP 1.96, HBA 5, HBD 0, PSA 35.5, QED 0.87
Compound (SMILES): CCOC(=O)Cn1c(-c2nonc2NC(=O)c2ccccc2F)nc2ccccc21
InChIKey: IEPWZZCIRVBASB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.38, ALogP 3.04, HBA 8, HBD 1, PSA 112.14, QED 0.49
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIKey: IHJCKBWPCNFLBM-BOPFTXTBSA-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 490.92, ALogP 5.16, HBA 8, HBD 0, PSA 78.6, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nnc(SCc2ccccc2F)o1
InChIKey: AOOGMVPVDBJWOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.36, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)Nc1ccccc1F
InChIKey: XEEVCOVNDDLYGV-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 270.27, ALogP 3.35, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)NC1CCCCC1
InChIKey: FCRHAILQRHDOBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 282.45, ALogP 3.08, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChIKey: BBDAGFIXKZCXAH-CCXZUQQUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c(OC)c1
InChIKey: ZJYAYAHNSRMRDK-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 411.46, ALogP 2.28, HBA 7, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): N#Cc1cnc(SCC(=O)c2ccccc2)nc1N
InChIKey: NLPSGIYLSFRILD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.32, ALogP 1.91, HBA 6, HBD 1, PSA 92.66, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)c2csc3c2CCCC3)c1
InChIKey: HBMDVBUCKJGLSI-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 287.38, ALogP 3.89, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: IRQSFUSXNVUVHL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.25, ALogP 4.78, HBA 6, HBD 1, PSA 90.39, QED 0.46
Compound (SMILES): NC(=S)N=Nc1c(O)n(Cc2ccc(Br)cc2)c2ccccc12
InChIKey: KWWYWZZUVOYDGM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.28, ALogP 4.49, HBA 4, HBD 2, PSA 75.9, QED 0.51
Compound (SMILES): CCCC(=O)Nc1c(C(=O)OCC)[nH]c2ccccc12
InChIKey: LGDFKYPXZCOFKP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.32, ALogP 3.08, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(SC)c2)c1N
InChIKey: ATUMWDDDVGJLAM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.48, ALogP 2.48, HBA 8, HBD 3, PSA 124.16, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1
InChIKey: QFCITOQUKIFZGA-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 356.41, ALogP 2.75, HBA 8, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1
InChIKey: AZNXRWDIHYSRRA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.5, ALogP 4.83, HBA 5, HBD 1, PSA 88.57, QED 0.4
Compound (SMILES): CN(C)c1nc(N)nc(CSc2nnnn2-c2cccc3ccccc23)n1
InChIKey: KEGAOGGMAQQKFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 1.94, HBA 10, HBD 1, PSA 111.53, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc2sc3ccccc3n12
InChIKey: YSYFIWDTNXUQCF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.3, ALogP 3.06, HBA 4, HBD 0, PSA 34.37, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCC3)c3ccccc32)cc1
InChIKey: AIIIOOSCEKLGFK-VXPUYCOJSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.45, ALogP 3.43, HBA 4, HBD 2, PSA 97.59, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccccc2N)cccc1C(=O)O
InChIKey: DZZYPSRVCBLBSY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 270.29, ALogP 2.53, HBA 3, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2
InChIKey: SGVHQPXUUGUOKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.39, ALogP 3.61, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccco2)cc1
InChIKey: NFORFDMGNZHTFJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.48, ALogP 3.9, HBA 7, HBD 0, PSA 87.44, QED 0.5
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Br)s1
InChIKey: VOMVGESEQIDZMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.31, ALogP 4.66, HBA 5, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)c2ccccc12
InChIKey: ABGUROHCEYEZIX-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 316.81, ALogP 4.45, HBA 4, HBD 0, PSA 35.01, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12
InChIKey: SOVNCTNQAWWYAQ-OQLLNIDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 assessed as dissociation constant of enzyme-inhibitor complex using Rh-EVNLDAEFK as substrate by Dixon and Cornish-Bowden plots analysis
Measurement: Ki = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Cc1c(N=C(S)/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: JTCFRYLLAIKKLL-HKWRFOASSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.57, ALogP 4.76, HBA 5, HBD 1, PSA 42.53, QED 0.38
Compound (SMILES): CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: PYFNQEMZMLMPSL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.4, ALogP 2.61, HBA 7, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: YOCBHSHCCGTRNO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.38, ALogP 2.52, HBA 6, HBD 1, PSA 52.19, QED 0.59
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: MFAIIRGKMQBKFB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 561 nM (pChEMBL 6.25)
Descriptors: MW 546.41, ALogP 3.95, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: CCNCSKXPANGDKT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 470.65, ALogP 6.67, HBA 5, HBD 2, PSA 75.95, QED 0.19
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2
InChIKey: CKAMUWKVSIDXRI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.31, ALogP 3.12, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): O=C(NCCCn1ccnc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: XNEHZTCYCXYRSX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  72300 nM (pChEMBL 4.140999794006348)
Descriptors: MW 402.45, ALogP 2.3, HBA 5, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ncc(-c2ccccc2)o1
InChIKey: AHTSXPJTVBZNTR-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 412.9, ALogP 4.99, HBA 7, HBD 0, PSA 65.97, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: UJQCHRKCYUOYKK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.37, ALogP 4.68, HBA 6, HBD 1, PSA 60.93, QED 0.58
Compound (SMILES): Cl.O=C(CSc1nc[nH]n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: JUSGUSVXGHKQQN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 358.18, ALogP 2.21, HBA 6, HBD 2, PSA 113.81, QED 0.48
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccco4)on3)c2C)cc1
InChIKey: FSOQBSVGBHLKRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 1, PSA 86.09, QED 0.56
Compound (SMILES): CCc1c(C)sc(N=C(S)Nc2cccnc2)c1C(=O)OC
InChIKey: HLKWJRAMINOCQH-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 335.45, ALogP 3.83, HBA 5, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): COc1ccc(C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N)cc1
InChIKey: TZHQIPKHYTZMJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 3.23, HBA 6, HBD 1, PSA 116.42, QED 0.88
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: PKZVRLOJPOMAAJ-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): c1ccc2c(c1)Cc1cc3ccccc3nc1-2
InChIKey: KUZOQBPSADEASZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.27, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.44
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: SEPOOAOQCRJJKS-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 327.38, ALogP 3.59, HBA 6, HBD 1, PSA 80.31, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1
InChIKey: JVHUHDPYZDJOSP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 8191.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c1
InChIKey: BTSFAIHMALGXLY-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: SRFABRWQVPCPRG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HYCRWMLICWPLRA-BRWNIOCJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.57, ALogP 5.08, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): CCN1CCN(C2=NC(=O)/C(=C/c3ccc(C)o3)S2)CC1
InChIKey: AYAXXJNQSVDCMI-RAXLEYEMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.4, ALogP 2.2, HBA 5, HBD 0, PSA 49.05, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1
InChIKey: PEJCAXGWMDZRMZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.53, ALogP 3.24, HBA 9, HBD 2, PSA 107.37, QED 0.56
Compound (SMILES): Cn1nc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2c1=O
InChIKey: XWJFHSJBBKTFAC-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 476.56, ALogP 3.24, HBA 7, HBD 1, PSA 93.53, QED 0.48
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CCCCC2
InChIKey: TWDGUJMSVZCBJL-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 333.41, ALogP 3.96, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
InChIKey: NOACGFZBPSWQOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.43, ALogP 4.59, HBA 7, HBD 1, PSA 90.14, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1
InChIKey: VLKGZJJKNXFENI-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.34, ALogP 3.07, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: XFUGFPMGSHUQLB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.79, ALogP 3.57, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccs3)cs2)n1
InChIKey: GNUGUUFOOMYNGW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 273.39, ALogP 4.32, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1
InChIKey: KORAHNXRCDXTID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.25, ALogP 4.26, HBA 3, HBD 0, PSA 25.61, QED 0.76
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12
InChIKey: WWGZBDTYHURSAZ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 5112 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.41, ALogP 2.17, HBA 6, HBD 0, PSA 62.85, QED 0.65
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)c1C.Cl
InChIKey: QPVGYPNSOBACPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.57, ALogP 3.74, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): CCCOc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: HLLISCVDCWRUHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.62
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C
InChIKey: JBCQAORKQPODRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.31, ALogP 3.33, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12
InChIKey: JOXOOTKMEMJWMA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.64, ALogP 5.57, HBA 9, HBD 0, PSA 65.08, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccccc1F
InChIKey: XLWXOSLOBRAEOJ-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 298.36, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(N=C(S)NCCC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: PTNNZVXQWGIVTC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.55, ALogP 5.43, HBA 3, HBD 2, PSA 42.85, QED 0.3
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1
InChIKey: JZOUEJWRIHJPQQ-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 313.4, ALogP 2.88, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
InChIKey: AALPWUGBAOXTOC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 426.53, ALogP 1.66, HBA 8, HBD 3, PSA 116.55, QED 0.32
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCC4CCCO4)c(O)c3c2)cc1
InChIKey: INIOSSWKOUNUQX-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 455.54, ALogP 3.21, HBA 6, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): C[C@@H](C(=O)NCc1cccc2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HXTPSXVZIQCSHA-DYJZCLCKSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.65, ALogP 6.79, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: BKWVJTHNCPVODI-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 4.98, HBA 4, HBD 2, PSA 80.57, QED 0.59
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc(OC)c1OC
InChIKey: ZFQMUXIJSLCHIH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.58, ALogP 4.68, HBA 8, HBD 0, PSA 86.92, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C
InChIKey: BRZANEXCSZCZCI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.13, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): c1cc2[nH]c(C3CC3)nc2c2nsnc12
InChIKey: HPVRNIFVVWTXTQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.27, ALogP 2.45, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: JYGLAHSAISAEAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 716.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.38, ALogP 4.08, HBA 3, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2nc1O)Cc1nnnn1Cc1ccco1
InChIKey: AQFSGQXXMPZQGO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.56, ALogP 4.4, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)s1
InChIKey: VFSUKWOFPDNBEP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 452.57, ALogP 4.09, HBA 9, HBD 2, PSA 105.82, QED 0.41
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3C(C)C)c(=O)n2c1
InChIKey: WJIDIOBOCMONGU-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 402.46, ALogP 2.34, HBA 7, HBD 2, PSA 105.14, QED 0.51
Compound (SMILES): O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cncc(Br)c1
InChIKey: IRKVGBLZFBQXCH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.44, ALogP 3.8, HBA 6, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: ILCDHEBYNAUTNC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 374.42, ALogP 3.59, HBA 5, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)CC32)c2ccccc21
InChIKey: CCDUURLODCSMBE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.51, ALogP 3.68, HBA 5, HBD 1, PSA 117.7, QED 0.65