lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)n2CC)cc1
InChIKey: WDSUOCAOELSIFX-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 513.69, ALogP 4.07, HBA 7, HBD 0, PSA 88.4, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C\C(=O)O)cc3)CC2)c1
InChIKey: NZZJNGKYFGFRMH-KTKRTIGZSA-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 365.43, ALogP 2.9, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIKey: XPLPTUWDJQHVAP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.92, ALogP 2.58, HBA 5, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): CCOc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1
InChIKey: PHMCYPXIQASMLF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.45, ALogP 2.49, HBA 6, HBD 0, PSA 64.55, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1
InChIKey: YVUAINZFIAOZJF-MDZDMXLPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.88, ALogP 3.36, HBA 5, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Brc1cccc(OCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: GOUARTNNDYETLL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.2, ALogP 3.31, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ncc(C)s2)o1
InChIKey: PRFUNNHVZVUDIV-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.31, ALogP 3, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: NGHKXFIENNHBSD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.55, ALogP 2.7, HBA 7, HBD 0, PSA 64.01, QED 0.56
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cc(Br)ccc3OC)cc21
InChIKey: NNRYZIXRYDNVQV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4278 nM (pChEMBL 5.369999885559082)
Descriptors: MW 487.4, ALogP 4.47, HBA 6, HBD 1, PSA 68.5, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1)c1noc2c1CCCC2
InChIKey: GZKKTOQLZKKUAZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.27, ALogP 2.2, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): COc1ccc(C(=O)CCN2CCCCCC2)cc1.Cl
InChIKey: QMOCXMUWALVWAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: HLUPYAKKSXUGSB-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 333.35, ALogP 4.2, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2
InChIKey: VFPONPAEUBTKFX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 3.3, HBA 7, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): CCCCN(C)C(=O)c1cc2cc3cc(OC)ccc3nc2o1
InChIKey: NLRPMHVQESHVAL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.37, ALogP 3.86, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1
InChIKey: AHOQBMMKXUYLMD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.32, ALogP 2.4, HBA 6, HBD 1, PSA 110.89, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)cc1
InChIKey: ZMVODFSBYRYYEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.51, ALogP 3.25, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIKey: SNXRBTTWJFSXIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 1.48, HBA 8, HBD 1, PSA 86.21, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1
InChIKey: KIPSTRBADNXAAL-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 513.64, ALogP 4.8, HBA 7, HBD 1, PSA 105.67, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIKey: FGVRWAVMOLPJKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.39, ALogP 2.9, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: CPMUZVRDGXEAOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.4, ALogP 2.07, HBA 4, HBD 2, PSA 95.16, QED 0.76
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc(O)c2ccccc2n1
InChIKey: IQEOFRJWEZJVJS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.44, ALogP 3.22, HBA 5, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: PFXKLAPVGJAACY-BJMVGYQFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.32, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)nc(OC)n1
InChIKey: VVPPJZCCIMWZMF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.3, ALogP 2.05, HBA 7, HBD 1, PSA 99.64, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)NC2CCCCCCC2)c1
InChIKey: LSDGKZSLZIIDBQ-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 276.38, ALogP 3.93, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4
InChIKey: JAUQQDCCHMQDBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.44, ALogP 3.31, HBA 6, HBD 1, PSA 76.61, QED 0.59
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LESNIINNAAZFGP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.55, ALogP 3.55, HBA 4, HBD 1, PSA 71.41, QED 0.66
Compound (SMILES): Cc1ccccc1-n1nnnc1SCCCC(=O)c1ccc(F)cc1
InChIKey: LYQCFLCBSAUWOG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.43, ALogP 3.87, HBA 6, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): CCn1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cn1
InChIKey: QKTHQIZXAVRZMU-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 319.35, ALogP 1.94, HBA 6, HBD 2, PSA 102.09, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(C(C)=O)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: MFBLBMJTQWVGJV-WDNDJHOTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.59, ALogP 6.48, HBA 3, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): O=C(O)CC(NC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HDSRDYQZKKOZAQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9880 nM (pChEMBL 5.005000114440918)
Descriptors: MW 418.45, ALogP 4.45, HBA 4, HBD 2, PSA 109.54, QED 0.39
Compound (SMILES): CCCc1c2ccccc2nc2ccccc12
InChIKey: ZSGMOQYDNJRFDX-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 221.3, ALogP 4.34, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIKey: QPDPTJGVUMLSNR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.39, ALogP 3.24, HBA 6, HBD 0, PSA 49.05, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN2CCN(C(=O)c3cccs3)CC2)c1.O=C(O)C(=O)O
InChIKey: MVZPVKYEOBSTMY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.45, ALogP 2.72, HBA 5, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): CC1CCCN(CCOCCOc2ccccc2-c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BCODXIGSXSNABZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  421.3 nM (pChEMBL 6.375)
Descriptors: MW 339.48, ALogP 4.48, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1
InChIKey: KXSWPUSNEYBZIU-LFYBBSHMSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.57, ALogP 2.82, HBA 8, HBD 3, PSA 131.54, QED 0.32
Compound (SMILES): Clc1ccccc1Cn1nnc2c(N3CCCC3)ncnc21
InChIKey: WIGRRKPGHRGTMM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.78, ALogP 2.52, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NCc1cccs1
InChIKey: PSNOACQMJBVQHB-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 313.45, ALogP 4.31, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: BDZPNMZNYLJNKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.34, ALogP 2.36, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): Cc1ccc(NNC(=O)c2ccc(Cl)cc2)nn1
InChIKey: PTNWYMABEBWFTE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 262.7, ALogP 2.2, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: RVXOTSWVNOHJFY-ZBFCSYKESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.41, ALogP 4.03, HBA 7, HBD 1, PSA 122.03, QED 0.46
Compound (SMILES): COc1ccc(N=C(S)N2CCN(C/C=C/c3ccccc3)CC2)c(OC)c1
InChIKey: LNJLPBCENUBRKP-RMKNXTFCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.54, ALogP 3.95, HBA 4, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIKey: YHXAHURDOPRQCT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.34, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: QNZBNOFPZQVELT-OENGIGCFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 2.98, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IODUHUPZLCAWSC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.41, ALogP 0.87, HBA 7, HBD 3, PSA 135.27, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)CC1c2ccccc2CC(C)(C)N1C
InChIKey: UKYROQSLELFTPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.45, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COC(=O)c1ccc(NC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)cc1
InChIKey: GCSCJHQIJXOJDI-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 393.4, ALogP 2.35, HBA 6, HBD 1, PSA 96.02, QED 0.49
Compound (SMILES): CCOC(=O)CCc1c(C)nc2cc(-c3ccccc3OC)nn2c1O
InChIKey: KJHZBECGKQQUIZ-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 355.39, ALogP 2.91, HBA 7, HBD 1, PSA 85.95, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1C(=O)NC(C)(c2ccc(Cl)cc2)C1=O
InChIKey: VJEADJBYTQEQER-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 526.01, ALogP 5.04, HBA 6, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): COCCN=C(S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: STSCSSSTZMBPSU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.46, ALogP 1.62, HBA 6, HBD 3, PSA 105.57, QED 0.3
Compound (SMILES): CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: QQKRCQSFGQFOBF-RGEXLXHISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  15704 nM (pChEMBL 4.803999900817871)
Descriptors: MW 377.44, ALogP 3.49, HBA 5, HBD 0, PSA 62.21, QED 0.57
Compound (SMILES): COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIKey: OCEQMHDTOSIFJP-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 485.59, ALogP 3.17, HBA 9, HBD 0, PSA 99.44, QED 0.34
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(CC)c1C
InChIKey: KCZFEJUSOGYPLN-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 433.56, ALogP 3.58, HBA 9, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)NC(=O)c3cccn3C)s2)cc1
InChIKey: YHWBKFRYWGDOOX-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 401.52, ALogP 3.23, HBA 8, HBD 2, PSA 88.91, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)c1
InChIKey: YCJYGQNYTNGXDJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.66, ALogP 3.14, HBA 7, HBD 0, PSA 86.71, QED 0.55
Compound (SMILES): CCN(CC)c1nc(-c2ccccn2)nc(-c2ccccc2)c1C#N
InChIKey: SKEPZBWZVMRFSJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.41, ALogP 3.92, HBA 5, HBD 0, PSA 65.7, QED 0.71
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: MEEVWOWSROJBPU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.56, ALogP 2.06, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O
InChIKey: PYFKLGQCRYWMOQ-YCRREMRBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.33, ALogP 2.5, HBA 7, HBD 2, PSA 128, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1
InChIKey: CUWFKQGJMRIMRI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.49, ALogP 4.13, HBA 6, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCCCN1CCOCC1
InChIKey: PUQIYISPSMAAES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 598.73, ALogP 3.58, HBA 9, HBD 1, PSA 109.66, QED 0.15
Compound (SMILES): COc1ccc(C(=O)n2cnnc2N)cc1
InChIKey: GEWIUKZEFCKWDD-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2513 nM (pChEMBL 5.599999904632568)
Descriptors: MW 218.22, ALogP 0.56, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): S=C(NCCc1cccc(Cl)c1)NCc1ccccc1
InChIKey: YPUGNYSTVRHWBD-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 304.85, ALogP 3.55, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: WLKIYWPMIDTZKK-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.63, ALogP 3.3, HBA 8, HBD 1, PSA 85.69, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZMWRIVSDCBYXAK-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 332.81, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)N1CCCC1
InChIKey: SUQTVGBICGDRBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.36, ALogP 2.45, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): N#C/C(=C/c1cccc(O)c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: YDZDMUKXMRWHHT-ZSOIEALJSA-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 312.76, ALogP 3.27, HBA 3, HBD 2, PSA 73.12, QED 0.67
Compound (SMILES): CN(Cc1nccs1)C(=O)c1cc(COc2cccc3cnccc23)on1
InChIKey: RAJLNLDXWIHBSS-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.43, ALogP 3.53, HBA 7, HBD 0, PSA 81.35, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)nc(SC)c(C#N)c1-c1ccccc1
InChIKey: ZLAATACEXYHLDY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.39, ALogP 3.83, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2o1
InChIKey: MKWGLCQFMWMFIS-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.87, ALogP 5.29, HBA 6, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): CCn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: GICUDSHECYQJKN-VQHVLOKHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.3, ALogP 3.09, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C
InChIKey: SMLYCPBSJLOVPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 3.08, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): CCN(CC)CC.CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: ANVKFGXUTOSSME-CTMPBGLUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.57, ALogP 2.93, HBA 7, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): CCCCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIKey: IVXUMDDLAVITOW-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 286.36, ALogP 3.48, HBA 6, HBD 0, PSA 60.26, QED 0.64
Compound (SMILES): c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12
InChIKey: ZDFSRZOEMLNZQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.42, ALogP 2.42, HBA 10, HBD 0, PSA 92.25, QED 0.47
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccco1
InChIKey: USCINGPOUFYHLD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.32, ALogP 2.8, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1
InChIKey: RTYVNRXOXPEONS-RGEXLXHISA-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 442.61, ALogP 3.8, HBA 6, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1
InChIKey: HIQGYGUQWKVYMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.89, HBA 4, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccnc1
InChIKey: LIKDGODLSLTXFU-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 2.73, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(O)nc12
InChIKey: CODJBMHVEMLILI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1N/C=C\[N+](=O)[O-]
InChIKey: YWPFGPVRLBUCRW-WAYWQWQTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 208.17, ALogP 1.54, HBA 4, HBD 2, PSA 92.47, QED 0.58
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc3ccccc3o2)s1
InChIKey: DHJVIMXCOBWIJZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 2.72, HBA 7, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): O=C1CSC(=S)N1c1cccnc1
InChIKey: KSXXJFQERZBGMI-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 210.28, ALogP 1.45, HBA 4, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C
InChIKey: HOWVURCHNARHFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.51, ALogP 3.89, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): O=C(NN=Cc1ccc(Br)cc1)c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIKey: NMECKFPZKJCGCN-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 395.28, ALogP 3.55, HBA 2, HBD 1, PSA 45.34, QED 0.4
Compound (SMILES): CC1(CC(=O)Nc2ccccc2)N=C(S)N(c2ccccc2)N1
InChIKey: ADSICTPXYZSSMM-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 326.43, ALogP 3.04, HBA 4, HBD 3, PSA 56.73, QED 0.76
Compound (SMILES): Brc1ccc(CN2CCN(c3ccccc3)CC2)o1
InChIKey: GAJPDTYQQZWGBE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 321.22, ALogP 3.36, HBA 3, HBD 0, PSA 19.62, QED 0.86
Compound (SMILES): C=CCSc1nnc(NC(=O)c2nc(SCC)ncc2Cl)s1
InChIKey: YHXDDMUMJBSSBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.92, ALogP 3.62, HBA 8, HBD 1, PSA 80.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: ANGCMKMCWLKPEK-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9830 nM (pChEMBL 5.006999969482422)
Descriptors: MW 449.6, ALogP 2.94, HBA 5, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C1CCCO1
InChIKey: IWMQNVIYIVGGOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.43, ALogP 4.2, HBA 5, HBD 2, PSA 89.8, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)no1
InChIKey: UUMBQVLEWSWSOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.49, ALogP 2.9, HBA 8, HBD 1, PSA 90.02, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N(C(C)C)C(C)C)c(OC)c1
InChIKey: KTDHZTSOMKXQOD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.35, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC(C)C)c(OC)c1
InChIKey: VCWNKSJKFCNZRZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.5, ALogP 5.59, HBA 6, HBD 0, PSA 58.4, QED 0.35